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ASINEX-ZINC00412837

 MMsINC code: MMs00129804
Type: Neutral
Formula: C15H14ClN3O2S
SMILES:   Clc1ccccc1NC(=O)c1sc(nc1C)NC(=O)C1CC1
InChI:   InChI=1/C15H14ClN3O2S/c1-8-12(14(21)18-11-5-3-2-4-10(11)16)22-15(17-8)19-13(20)9-6-7-9/h2-5,9H,6-7H2,1H3,(H,18,21)(H,17,19,20)

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Potential Energy
Epot(MMFF94)=68.0296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.815 g/mol  logS: -4.53779  SlogP: 3.70572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210782  Sterimol/B1: 2.34311  Sterimol/B2: 2.6845  Sterimol/B3: 3.06519
  Sterimol/B4: 8.77661  Sterimol/L: 17.4275 
 
 Surface and Volume Properties
  Accessible surface: 573.143  Positive charged surface: 303.849  Negative charged surface: 269.294  Volume: 292
  Hydrophobic surface: 431.84  Hydrophilic surface: 141.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.