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PUBCHEM-ZINC05503753

MMsINC code: MMs03290416

Type: Neutral
Formula: C15H17ClN2O2S
SMILES:   Clc1ccc(cc1)CSC=1NC(=O)C(CC(O)C)=C(N=1)C
InChI:   InChI=1/C15H17ClN2O2S/c1-9(19)7-13-10(2)17-15(18-14(13)20)21-8-11-3-5-12(16)6-4-11/h3-6,9,19H,7-8H2,1-2H3,(H,17,18,20)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=20.1879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.832 g/mol  logS: -4.53897  SlogP: 3.3703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606232  Sterimol/B1: 2.03056  Sterimol/B2: 3.32885  Sterimol/B3: 4.01608
  Sterimol/B4: 6.30284  Sterimol/L: 18.6311 
 
 Surface and Volume Properties
  Accessible surface: 561.564  Positive charged surface: 310.188  Negative charged surface: 251.376  Volume: 294.75
  Hydrophobic surface: 396.396  Hydrophilic surface: 165.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.