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ENAMINE-ZINC03210639

 MMsINC code: MMs01307465
Type: Neutral
Formula: C25H23N5O5S2
SMILES:   S(=O)(=O)(Nc1ccc(cc1C)C)c1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc
ccn2)cc1
InChI:   InChI=1/C25H23N5O5S2/c1-17-7-12-23(18(2)15-17)29-37(34,35)22-6-3-5-19(16-22)24(31)28-20-8-10-21(11-9-20)36(32,33)30-25-26-13-4-14-27-25/h3-16,29H,1-2H3,(H,28,31)(H,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.621 g/mol  logS: -6.81754  SlogP: 3.94734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934524  Sterimol/B1: 2.34037  Sterimol/B2: 4.22745  Sterimol/B3: 4.92891
  Sterimol/B4: 10.1773  Sterimol/L: 18.7045 
 
 Surface and Volume Properties
  Accessible surface: 779.04  Positive charged surface: 430.823  Negative charged surface: 348.217  Volume: 460.75
  Hydrophobic surface: 560.24  Hydrophilic surface: 218.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.