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CHEMDIV-ZINC06802551

 MMsINC code: MMs01029623
Type: Neutral
Formula: C17H17ClN2OS
SMILES:   Clc1ccc(NC(=O)c2cc3N(CCSc3cc2)CC)cc1
InChI:   InChI=1/C17H17ClN2OS/c1-2-20-9-10-22-16-8-3-12(11-15(16)20)17(21)19-14-6-4-13(18)5-7-14/h3-8,11H,2,9-10H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.855 g/mol  logS: -5.51402  SlogP: 4.5243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502301  Sterimol/B1: 1.969  Sterimol/B2: 2.478  Sterimol/B3: 4.77107
  Sterimol/B4: 6.98101  Sterimol/L: 17.6877 
 
 Surface and Volume Properties
  Accessible surface: 549.433  Positive charged surface: 298.836  Negative charged surface: 250.597  Volume: 303.875
  Hydrophobic surface: 434.682  Hydrophilic surface: 114.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.