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CHEMDIV-ZINC02465522

 MMsINC code: MMs00878094
Type: Neutral
Formula: C18H12ClN3O2S
SMILES:   Clc1ccc(cc1)-c1onc(c1)C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C18H12ClN3O2S/c19-11-6-4-10(5-7-11)15-8-14(22-24-15)17(23)21-18-13(9-20)12-2-1-3-16(12)25-18/h4-8H,1-3H2,(H,21,23)

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Potential Energy
Epot(MMFF94)=105.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.832 g/mol  logS: -6.17314  SlogP: 4.66912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00525584  Sterimol/B1: 2.6368  Sterimol/B2: 2.87111  Sterimol/B3: 4.43522
  Sterimol/B4: 5.16051  Sterimol/L: 20.8121 
 
 Surface and Volume Properties
  Accessible surface: 597.523  Positive charged surface: 294.04  Negative charged surface: 303.483  Volume: 316.75
  Hydrophobic surface: 461.393  Hydrophilic surface: 136.13
 
 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.