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PUBCHEM-ZINC05885723

 MMsINC code: MMs03428858
Type: Neutral
Formula: C15H17ClN2OS
SMILES:   Clc1ccccc1CC=1N=C(SC(CC)C)NC(=O)C=1
InChI:   InChI=1/C15H17ClN2OS/c1-3-10(2)20-15-17-12(9-14(19)18-15)8-11-6-4-5-7-13(11)16/h4-7,9-10H,3,8H2,1-2H3,(H,17,18,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=28.5566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.833 g/mol  logS: -5.43309  SlogP: 3.78387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981859  Sterimol/B1: 3.3145  Sterimol/B2: 3.65734  Sterimol/B3: 4.75327
  Sterimol/B4: 6.61742  Sterimol/L: 14.3043 
 
 Surface and Volume Properties
  Accessible surface: 509.391  Positive charged surface: 291.702  Negative charged surface: 217.689  Volume: 284.625
  Hydrophobic surface: 365.901  Hydrophilic surface: 143.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.