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NCID-ZINC04807004

 MMsINC code: MMs02409130
Type: Neutral
Formula: C14H18ClNO2S
SMILES:   Clc1ccc(NC(=S)OC(C)C)cc1OC\C=C/C
InChI:   InChI=1/C14H18ClNO2S/c1-4-5-8-17-13-9-11(6-7-12(13)15)16-14(19)18-10(2)3/h4-7,9-10H,8H2,1-3H3,(H,16,19)/b5-4-

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Potential Energy
Epot(MMFF94)=103.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.822 g/mol  logS: -5.16447  SlogP: 4.4167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346117  Sterimol/B1: 2.34921  Sterimol/B2: 2.98079  Sterimol/B3: 3.57561
  Sterimol/B4: 8.55494  Sterimol/L: 16.0688 
 
 Surface and Volume Properties
  Accessible surface: 557.825  Positive charged surface: 310.914  Negative charged surface: 246.911  Volume: 284.125
  Hydrophobic surface: 398.751  Hydrophilic surface: 159.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.