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PUBCHEM-ZINC00329566

 MMsINC code: MMs02656209
Type: Neutral
Formula: C15H15ClN2O2S
SMILES:   Clc1ccc(NC(=O)N2CCSC2c2oc(cc2)C)cc1
InChI:   InChI=1/C15H15ClN2O2S/c1-10-2-7-13(20-10)14-18(8-9-21-14)15(19)17-12-5-3-11(16)4-6-12/h2-7,14H,8-9H2,1H3,(H,17,19)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=36.0621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.816 g/mol  logS: -4.9108  SlogP: 4.61642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176826  Sterimol/B1: 2.2824  Sterimol/B2: 2.46681  Sterimol/B3: 5.47116
  Sterimol/B4: 8.71317  Sterimol/L: 14.2514 
 
 Surface and Volume Properties
  Accessible surface: 560.407  Positive charged surface: 301.038  Negative charged surface: 259.369  Volume: 287.125
  Hydrophobic surface: 489.42  Hydrophilic surface: 70.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.