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ASINEX-ZINC00305842

 MMsINC code: MMs00114969
Type: Neutral
Formula: C14H18ClNO4S
SMILES:   ClCC(=O)Nc1sc2c(CC(OC2)(C)C)c1C(OCC)=O
InChI:   InChI=1/C14H18ClNO4S/c1-4-19-13(18)11-8-5-14(2,3)20-7-9(8)21-12(11)16-10(17)6-15/h4-7H2,1-3H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=86.7411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.82 g/mol  logS: -4.13361  SlogP: 3.21977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0939541  Sterimol/B1: 2.4699  Sterimol/B2: 2.49756  Sterimol/B3: 4.66821
  Sterimol/B4: 10.0293  Sterimol/L: 14.6991 
 
 Surface and Volume Properties
  Accessible surface: 563.886  Positive charged surface: 337.714  Negative charged surface: 226.172  Volume: 290.875
  Hydrophobic surface: 341.977  Hydrophilic surface: 221.909
 
 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.