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ASINEX-ZINC00339871

 MMsINC code: MMs00120830
Type: Neutral
Formula: C14H15ClN2OS
SMILES:   Clc1ccc(cc1)Cc1sc(nc1)NC(=O)C(C)C
InChI:   InChI=1/C14H15ClN2OS/c1-9(2)13(18)17-14-16-8-12(19-14)7-10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=39.9195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.806 g/mol  logS: -4.15938  SlogP: 3.98177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083882  Sterimol/B1: 2.96461  Sterimol/B2: 3.92079  Sterimol/B3: 4.12143
  Sterimol/B4: 5.62973  Sterimol/L: 16.213 
 
 Surface and Volume Properties
  Accessible surface: 529.957  Positive charged surface: 294.148  Negative charged surface: 235.809  Volume: 269.375
  Hydrophobic surface: 433.631  Hydrophilic surface: 96.326
 
 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.