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ENAMINE-ZINC06590833

 MMsINC code: MMs01682095
Type: Neutral
Formula: C19H14ClN3O2S
SMILES:   Clc1c2c(nccc2)c(OCC(=O)Nc2ccccc2SCC#N)cc1
InChI:   InChI=1/C19H14ClN3O2S/c20-14-7-8-16(19-13(14)4-3-10-22-19)25-12-18(24)23-15-5-1-2-6-17(15)26-11-9-21/h1-8,10H,11-12H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.859 g/mol  logS: -6.15329  SlogP: 4.52138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162508  Sterimol/B1: 2.26367  Sterimol/B2: 2.54043  Sterimol/B3: 3.58541
  Sterimol/B4: 9.03419  Sterimol/L: 17.7445 
 
 Surface and Volume Properties
  Accessible surface: 633.711  Positive charged surface: 327.583  Negative charged surface: 300.973  Volume: 337
  Hydrophobic surface: 453.221  Hydrophilic surface: 180.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.