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ANALYTICONDISCOVERY-ZINC04147976

 MMsINC code: MMs00029236
Type: Neutral
Formula: C25H26N4O6S2
SMILES:   s1cccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1C(=O)NC(Cc1cccnc1)C(O
C)=O
InChI:   InChI=1/C25H26N4O6S2/c1-35-25(32)20(15-18-7-5-11-26-16-18)27-23(30)21-17-28(37(33,34)19-8-3-2-4-9-19)12-13-29(21)24(31)22-10-6-14-36-22/h2-11,14,16,20-21H,12-13,15,17H2,1H3,(H,27,30)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.637 g/mol  logS: -4.2404  SlogP: 1.55887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.498702  Sterimol/B1: 2.28743  Sterimol/B2: 5.17444  Sterimol/B3: 6.11594
  Sterimol/B4: 10.2916  Sterimol/L: 15.0316 
 
 Surface and Volume Properties
  Accessible surface: 669.861  Positive charged surface: 408.089  Negative charged surface: 261.771  Volume: 469.875
  Hydrophobic surface: 542.383  Hydrophilic surface: 127.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.