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NCID-ZINC01632141

 MMsINC code: MMs02276829
Type: Neutral
Formula: C14H18ClNO2S
SMILES:   Clc1ccc(NC(=S)OC(C)C)cc1OCC(C)=C
InChI:   InChI=1/C14H18ClNO2S/c1-9(2)8-17-13-7-11(5-6-12(13)15)16-14(19)18-10(3)4/h5-7,10H,1,8H2,2-4H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=102.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.822 g/mol  logS: -4.85102  SlogP: 4.4167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253331  Sterimol/B1: 2.23963  Sterimol/B2: 2.84176  Sterimol/B3: 3.38072
  Sterimol/B4: 7.85857  Sterimol/L: 16.4269 
 
 Surface and Volume Properties
  Accessible surface: 557.227  Positive charged surface: 309.167  Negative charged surface: 248.061  Volume: 283.5
  Hydrophobic surface: 393.423  Hydrophilic surface: 163.804
 
 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.