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IBS-ZINC02522882

 MMsINC code: MMs01869400
Type: Neutral
Formula: C17H15ClN4S
SMILES:   Clc1ccc(cc1)-c1nnc(SC\C=C\c2ccccc2)n1N
InChI:   InChI=1/C17H15ClN4S/c18-15-10-8-14(9-11-15)16-20-21-17(22(16)19)23-12-4-7-13-5-2-1-3-6-13/h1-11H,12,19H2/b7-4+

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Potential Energy
Epot(MMFF94)=80.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.854 g/mol  logS: -7.28012  SlogP: 4.1178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196807  Sterimol/B1: 2.78921  Sterimol/B2: 3.34477  Sterimol/B3: 3.60983
  Sterimol/B4: 4.27556  Sterimol/L: 21.623 
 
 Surface and Volume Properties
  Accessible surface: 609.259  Positive charged surface: 280.034  Negative charged surface: 329.224  Volume: 315.125
  Hydrophobic surface: 466.199  Hydrophilic surface: 143.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.