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IBS-ZINC00530530

 MMsINC code: MMs01747594
Type: Neutral
Formula: C11H9ClN4S
SMILES:   Clc1cc(ccc1)-c1n2N=C(CSc2nn1)C
InChI:   InChI=1/C11H9ClN4S/c1-7-6-17-11-14-13-10(16(11)15-7)8-3-2-4-9(12)5-8/h2-5H,6H2,1H3

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Potential Energy
Epot(MMFF94)=64.1974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.74 g/mol  logS: -5.61472  SlogP: 2.9282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292686  Sterimol/B1: 2.74058  Sterimol/B2: 2.95317  Sterimol/B3: 3.45889
  Sterimol/B4: 6.86753  Sterimol/L: 12.5402 
 
 Surface and Volume Properties
  Accessible surface: 441.629  Positive charged surface: 193.173  Negative charged surface: 248.456  Volume: 226.125
  Hydrophobic surface: 331.612  Hydrophilic surface: 110.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.