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CHEMBRIDGE-ZINC04324256

 MMsINC code: MMs00768377
Type: Neutral
Formula: C18H16ClN3OS
SMILES:   Clc1cc2nccc(N3CCN(CC3)C(=O)c3sccc3)c2cc1
InChI:   InChI=1/C18H16ClN3OS/c19-13-3-4-14-15(12-13)20-6-5-16(14)21-7-9-22(10-8-21)18(23)17-2-1-11-24-17/h1-6,11-12H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.865 g/mol  logS: -4.42511  SlogP: 3.9121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106397  Sterimol/B1: 2.77381  Sterimol/B2: 4.37494  Sterimol/B3: 5.19345
  Sterimol/B4: 5.44551  Sterimol/L: 17.6116 
 
 Surface and Volume Properties
  Accessible surface: 571.683  Positive charged surface: 309.506  Negative charged surface: 258.628  Volume: 318
  Hydrophobic surface: 506.606  Hydrophilic surface: 65.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.