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PUBCHEM-ZINC00415689

 MMsINC code: MMs02679276
Type: Neutral
Formula: C13H12ClN3O2S
SMILES:   Clc1ccc(NC(=O)Cc2nc(sc2)NC(=O)C)cc1
InChI:   InChI=1/C13H12ClN3O2S/c1-8(18)15-13-17-11(7-20-13)6-12(19)16-10-4-2-9(14)3-5-10/h2-5,7H,6H2,1H3,(H,16,19)(H,15,17,18)

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Potential Energy
Epot(MMFF94)=61.3252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.777 g/mol  logS: -3.98437  SlogP: 2.93607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267275  Sterimol/B1: 2.99182  Sterimol/B2: 3.29608  Sterimol/B3: 3.36325
  Sterimol/B4: 6.85043  Sterimol/L: 16.2912 
 
 Surface and Volume Properties
  Accessible surface: 536.678  Positive charged surface: 276.309  Negative charged surface: 260.369  Volume: 264.375
  Hydrophobic surface: 418.553  Hydrophilic surface: 118.125
 
 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.