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PUBCHEM-ZINC05611310

 MMsINC code: MMs03323676
Type: Neutral
Formula: C11H10ClN3OS
SMILES:   Clc1ccccc1\C=N\NC=1SC(C)C(=O)N=1
InChI:   InChI=1/C11H10ClN3OS/c1-7-10(16)14-11(17-7)15-13-6-8-4-2-3-5-9(8)12/h2-7H,1H3,(H,14,15,16)/b13-6+/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=60.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.74 g/mol  logS: -4.51051  SlogP: 2.2814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172211  Sterimol/B1: 2.40884  Sterimol/B2: 3.61875  Sterimol/B3: 4.02055
  Sterimol/B4: 4.02114  Sterimol/L: 15.3036 
 
 Surface and Volume Properties
  Accessible surface: 466.659  Positive charged surface: 245.395  Negative charged surface: 221.264  Volume: 231.625
  Hydrophobic surface: 297.037  Hydrophilic surface: 169.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.