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CHEMBRIDGE-ZINC00465456

 MMsINC code: MMs00624596
Type: Neutral
Formula: C16H18ClNO3S
SMILES:   Clc1c2c(sc1C(=O)NC(CC(C)C)C(OC)=O)cccc2
InChI:   InChI=1/C16H18ClNO3S/c1-9(2)8-11(16(20)21-3)18-15(19)14-13(17)10-6-4-5-7-12(10)22-14/h4-7,9,11H,8H2,1-3H3,(H,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=58.0003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.843 g/mol  logS: -5.88624  SlogP: 3.8722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937227  Sterimol/B1: 2.46671  Sterimol/B2: 3.21632  Sterimol/B3: 5.11906
  Sterimol/B4: 8.86494  Sterimol/L: 15.3942 
 
 Surface and Volume Properties
  Accessible surface: 577.596  Positive charged surface: 323.787  Negative charged surface: 248.677  Volume: 308
  Hydrophobic surface: 482.951  Hydrophilic surface: 94.645
 
 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.