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CHEMBRIDGE-ZINC02395803

 MMsINC code: MMs00708733
Type: Neutral
Formula: C26H22ClN3O2S
SMILES:   Clc1c2c(sc1C(=O)Nc1ccccc1N1CCN(CC1)C(=O)c1ccccc1)cccc2
InChI:   InChI=1/C26H22ClN3O2S/c27-23-19-10-4-7-13-22(19)33-24(23)25(31)28-20-11-5-6-12-21(20)29-14-16-30(17-15-29)26(32)18-8-2-1-3-9-18/h1-13H,14-17H2,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476 g/mol  logS: -7.65324  SlogP: 5.7694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813786  Sterimol/B1: 2.29302  Sterimol/B2: 2.94225  Sterimol/B3: 6.29194
  Sterimol/B4: 10.3293  Sterimol/L: 19.5285 
 
 Surface and Volume Properties
  Accessible surface: 735.422  Positive charged surface: 391.646  Negative charged surface: 338.317  Volume: 430.75
  Hydrophobic surface: 668.167  Hydrophilic surface: 67.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.