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ASINEX-ZINC05000421

 MMsINC code: MMs00429460
Type: Neutral
Formula: C15H17ClN2OS
SMILES:   Clc1cc(ccc1C)Cc1sc(nc1)NC(=O)C(C)C
InChI:   InChI=1/C15H17ClN2OS/c1-9(2)14(19)18-15-17-8-12(20-15)6-11-5-4-10(3)13(16)7-11/h4-5,7-9H,6H2,1-3H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=46.5428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.833 g/mol  logS: -4.31985  SlogP: 4.29019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803075  Sterimol/B1: 2.22739  Sterimol/B2: 3.36299  Sterimol/B3: 4.89563
  Sterimol/B4: 6.35093  Sterimol/L: 16.755 
 
 Surface and Volume Properties
  Accessible surface: 556.742  Positive charged surface: 320.156  Negative charged surface: 236.586  Volume: 287.625
  Hydrophobic surface: 459.312  Hydrophilic surface: 97.43
 
 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.