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ASINEX-ZINC00110871

 MMsINC code: MMs00076622
Type: Neutral
Formula: C11H10ClN3OS
SMILES:   Clc1ccc(cc1)CSC1=NC(=O)C(=NN1)C
InChI:   InChI=1/C11H10ClN3OS/c1-7-10(16)13-11(15-14-7)17-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,13,15,16)

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Potential Energy
Epot(MMFF94)=48.6535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.74 g/mol  logS: -4.48946  SlogP: 2.7013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568845  Sterimol/B1: 3.54328  Sterimol/B2: 3.61805  Sterimol/B3: 3.61992
  Sterimol/B4: 4.25887  Sterimol/L: 16.7132 
 
 Surface and Volume Properties
  Accessible surface: 474.587  Positive charged surface: 228.625  Negative charged surface: 245.962  Volume: 230.75
  Hydrophobic surface: 316.762  Hydrophilic surface: 157.825
 
 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.