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IBS-ZINC01148311

 MMsINC code: MMs01761638
Type: Neutral
Formula: C25H28N2O4S2
SMILES:   S(Cc1ccc(NC(=O)C(N(S(=O)(=O)C)c2ccc(OCC)cc2)C)cc1)c1ccccc1
InChI:   InChI=1/C25H28N2O4S2/c1-4-31-23-16-14-22(15-17-23)27(33(3,29)30)19(2)25(28)26-21-12-10-20(11-13-21)18-32-24-8-6-5-7-9-24/h5-17,19H,4,18H2,1-3H3,(H,26,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.641 g/mol  logS: -6.78897  SlogP: 5.4372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563126  Sterimol/B1: 2.28589  Sterimol/B2: 3.58721  Sterimol/B3: 4.90768
  Sterimol/B4: 11.3187  Sterimol/L: 20.0214 
 
 Surface and Volume Properties
  Accessible surface: 797.936  Positive charged surface: 454.896  Negative charged surface: 343.039  Volume: 453
  Hydrophobic surface: 634.157  Hydrophilic surface: 163.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.