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ASINEX-ZINC04957402

 MMsINC code: MMs00413310
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1cc(NC(=O)CSc2ncc(n2C)-c2ccccc2)c(OC)cc1
InChI:   InChI=1/C19H18ClN3O2S/c1-23-16(13-6-4-3-5-7-13)11-21-19(23)26-12-18(24)22-15-10-14(20)8-9-17(15)25-2/h3-11H,12H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -6.68253  SlogP: 4.8391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.006822  Sterimol/B1: 2.15019  Sterimol/B2: 3.20075  Sterimol/B3: 4.01318
  Sterimol/B4: 7.12813  Sterimol/L: 20.3688 
 
 Surface and Volume Properties
  Accessible surface: 651.996  Positive charged surface: 396.288  Negative charged surface: 255.708  Volume: 354.375
  Hydrophobic surface: 556.825  Hydrophilic surface: 95.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.