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CHEMBRIDGE-ZINC02747920

 MMsINC code: MMs00715006
Type: Neutral
Formula: C15H19NO5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C(OCC)=O
InChI:   InChI=1/C15H19NO5S/c1-3-20-14(18)11-9-7-5-6-8-10(9)22-13(11)16-12(17)15(19)21-4-2/h3-8H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=71.0717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.385 g/mol  logS: -4.08511  SlogP: 2.30514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382294  Sterimol/B1: 2.11396  Sterimol/B2: 2.51608  Sterimol/B3: 4.60545
  Sterimol/B4: 10.2787  Sterimol/L: 16.904 
 
 Surface and Volume Properties
  Accessible surface: 589.615  Positive charged surface: 398.081  Negative charged surface: 191.535  Volume: 297.5
  Hydrophobic surface: 425.31  Hydrophilic surface: 164.305
 
 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.