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NCID-ZINC01625627

 MMsINC code: MMs02272299
Type: Neutral
Formula: C16H18ClNO3S2
SMILES:   Clc1ccc(NC(=S)C=2SCCOC=2C)cc1C(OC(C)C)=O
InChI:   InChI=1/C16H18ClNO3S2/c1-9(2)21-16(19)12-8-11(4-5-13(12)17)18-15(22)14-10(3)20-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=122.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.909 g/mol  logS: -6.39823  SlogP: 4.6394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489263  Sterimol/B1: 2.5898  Sterimol/B2: 2.8969  Sterimol/B3: 4.73988
  Sterimol/B4: 7.73256  Sterimol/L: 16.6926 
 
 Surface and Volume Properties
  Accessible surface: 610.397  Positive charged surface: 342.2  Negative charged surface: 268.197  Volume: 326.5
  Hydrophobic surface: 440.205  Hydrophilic surface: 170.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.