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ASINEX-ZINC00041369

 MMsINC code: MMs00062779
Type: Neutral
Formula: C14H14ClNO2S
SMILES:   Clc1c2c(sc1C(=O)NCC1OCCC1)cccc2
InChI:   InChI=1/C14H14ClNO2S/c15-12-10-5-1-2-6-11(10)19-13(12)14(17)16-8-9-4-3-7-18-9/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=45.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.79 g/mol  logS: -4.61367  SlogP: 3.4635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197821  Sterimol/B1: 2.96326  Sterimol/B2: 3.1258  Sterimol/B3: 4.30079
  Sterimol/B4: 5.03289  Sterimol/L: 16.5615 
 
 Surface and Volume Properties
  Accessible surface: 520.581  Positive charged surface: 293.11  Negative charged surface: 221.936  Volume: 263.25
  Hydrophobic surface: 471.521  Hydrophilic surface: 49.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.