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CHEMDIV-ZINC06806702

 MMsINC code: MMs01034153
Type: Neutral
Formula: C14H12ClN3OS
SMILES:   Clc1ccccc1NC(=O)Nc1n(c2c(scc2)c1)C
InChI:   InChI=1/C14H12ClN3OS/c1-18-11-6-7-20-12(11)8-13(18)17-14(19)16-10-5-3-2-4-9(10)15/h2-8H,1H3,(H2,16,17,19)

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Potential Energy
Epot(MMFF94)=59.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.789 g/mol  logS: -4.10406  SlogP: 4.8964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155733  Sterimol/B1: 2.42146  Sterimol/B2: 2.58063  Sterimol/B3: 3.24549
  Sterimol/B4: 7.16158  Sterimol/L: 16.097 
 
 Surface and Volume Properties
  Accessible surface: 515.101  Positive charged surface: 250.402  Negative charged surface: 264.699  Volume: 267.5
  Hydrophobic surface: 471.224  Hydrophilic surface: 43.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.