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ASINEX-ZINC00412838

 MMsINC code: MMs00129805
Type: Neutral
Formula: C15H14ClN3O2S
SMILES:   Clc1cc(NC(=O)c2sc(nc2C)NC(=O)C2CC2)ccc1
InChI:   InChI=1/C15H14ClN3O2S/c1-8-12(14(21)18-11-4-2-3-10(16)7-11)22-15(17-8)19-13(20)9-5-6-9/h2-4,7,9H,5-6H2,1H3,(H,18,21)(H,17,19,20)

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Potential Energy
Epot(MMFF94)=59.395 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: 0.0279509  Sterimol/B1: 2.25113  Sterimol/B2: 2.39745  Sterimol/B3: 4.11037
  Sterimol/B4: 8.15411  Sterimol/L: 17.4116 
 
 Surface and Volume Properties
  Accessible surface: 571.461  Positive charged surface: 297.755  Negative charged surface: 273.706  Volume: 291.875
  Hydrophobic surface: 426.323  Hydrophilic surface: 145.138
 
 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.