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PUBCHEM-ZINC06594195

 MMsINC code: MMs03812610
Type: Neutral
Formula: C16H18ClNO2S
SMILES:   Clc1c2c(sc1C(=O)N(CC1OCCC1)CC)cccc2
InChI:   InChI=1/C16H18ClNO2S/c1-2-18(10-11-6-5-9-20-11)16(19)15-14(17)12-7-3-4-8-13(12)21-15/h3-4,7-8,11H,2,5-6,9-10H2,1H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=114.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.844 g/mol  logS: -4.83489  SlogP: 4.1958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491294  Sterimol/B1: 2.28797  Sterimol/B2: 2.92575  Sterimol/B3: 3.84589
  Sterimol/B4: 7.72804  Sterimol/L: 15.9963 
 
 Surface and Volume Properties
  Accessible surface: 536.499  Positive charged surface: 334.68  Negative charged surface: 196.534  Volume: 292.375
  Hydrophobic surface: 495.845  Hydrophilic surface: 40.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.