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PUBCHEM-ZINC05669720

 MMsINC code: MMs03341362
Type: Neutral
Formula: C17H19ClN2O2S
SMILES:   Clc1cc(C)c(OCCCC(=O)N\N=C\c2sccc2C)cc1
InChI:   InChI=1/C17H19ClN2O2S/c1-12-7-9-23-16(12)11-19-20-17(21)4-3-8-22-15-6-5-14(18)10-13(15)2/h5-7,9-11H,3-4,8H2,1-2H3,(H,20,21)/b19-11+

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Potential Energy
Epot(MMFF94)=79.4033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.87 g/mol  logS: -4.56056  SlogP: 4.32764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00593352  Sterimol/B1: 2.51022  Sterimol/B2: 2.51238  Sterimol/B3: 2.87846
  Sterimol/B4: 6.02342  Sterimol/L: 21.8763 
 
 Surface and Volume Properties
  Accessible surface: 648.621  Positive charged surface: 346.954  Negative charged surface: 301.667  Volume: 328.625
  Hydrophobic surface: 567.209  Hydrophilic surface: 81.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.