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ASINEX-ZINC00873588

 MMsINC code: MMs00202827
Type: Neutral
Formula: C18H14ClN5O2S
SMILES:   Clc1ccc(NC(=O)CSc2oc(nn2)Cn2c3c(nc2)cccc3)cc1
InChI:   InChI=1/C18H14ClN5O2S/c19-12-5-7-13(8-6-12)21-16(25)10-27-18-23-22-17(26-18)9-24-11-20-14-3-1-2-4-15(14)24/h1-8,11H,9-10H2,(H,21,25)

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Potential Energy
Epot(MMFF94)=72.8777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.862 g/mol  logS: -6.93354  SlogP: 4.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300199  Sterimol/B1: 2.47218  Sterimol/B2: 3.27191  Sterimol/B3: 3.95303
  Sterimol/B4: 7.11613  Sterimol/L: 20.3986 
 
 Surface and Volume Properties
  Accessible surface: 657.931  Positive charged surface: 333.31  Negative charged surface: 324.621  Volume: 343
  Hydrophobic surface: 472.149  Hydrophilic surface: 185.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.