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PUBCHEM-ZINC00541054

 MMsINC code: MMs02701039
Type: Neutral
Formula: C17H18ClNOS
SMILES:   Clc1ccccc1NC(=O)c1c2CCC(Cc2sc1)CC
InChI:   InChI=1/C17H18ClNOS/c1-2-11-7-8-12-13(10-21-16(12)9-11)17(20)19-15-6-4-3-5-14(15)18/h3-6,10-11H,2,7-9H2,1H3,(H,19,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=64.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.856 g/mol  logS: -5.86216  SlogP: 5.16864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279026  Sterimol/B1: 2.48189  Sterimol/B2: 4.07641  Sterimol/B3: 4.10226
  Sterimol/B4: 5.43363  Sterimol/L: 17.2614 
 
 Surface and Volume Properties
  Accessible surface: 541.597  Positive charged surface: 291.617  Negative charged surface: 249.98  Volume: 296.375
  Hydrophobic surface: 497.559  Hydrophilic surface: 44.038
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.