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CHEMBRIDGE-ZINC00433820

 MMsINC code: MMs00613660
Type: Neutral
Formula: C15H21NO4S
SMILES:   s1c(C)c(CC)c(C(OCC)=O)c1NC(=O)C1OCCC1
InChI:   InChI=1/C15H21NO4S/c1-4-10-9(3)21-14(12(10)15(18)19-5-2)16-13(17)11-7-6-8-20-11/h11H,4-8H2,1-3H3,(H,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=72.8117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.402 g/mol  logS: -3.94502  SlogP: 2.91309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724127  Sterimol/B1: 2.39084  Sterimol/B2: 4.76219  Sterimol/B3: 5.05257
  Sterimol/B4: 7.68571  Sterimol/L: 15.0487 
 
 Surface and Volume Properties
  Accessible surface: 575.504  Positive charged surface: 391.072  Negative charged surface: 184.432  Volume: 293.375
  Hydrophobic surface: 457.293  Hydrophilic surface: 118.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.