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CHEMBLOCK-ZINC01658106

 MMsINC code: MMs00528530
Type: Neutral
Formula: C12H12ClN3OS
SMILES:   Clc1ccc(cc1)C(=O)c1sc(nc1N)NCC
InChI:   InChI=1/C12H12ClN3OS/c1-2-15-12-16-11(14)10(18-12)9(17)7-3-5-8(13)6-4-7/h3-6H,2,14H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=38.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.767 g/mol  logS: -3.97208  SlogP: 3.0415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211489  Sterimol/B1: 2.45332  Sterimol/B2: 2.8546  Sterimol/B3: 3.5378
  Sterimol/B4: 6.48942  Sterimol/L: 15.8869 
 
 Surface and Volume Properties
  Accessible surface: 493.395  Positive charged surface: 271.57  Negative charged surface: 221.824  Volume: 244.625
  Hydrophobic surface: 330.578  Hydrophilic surface: 162.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.