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ASINEX-ZINC02779403

 MMsINC code: MMs00277957
Type: Ionized
Formula: C13H16NO4S-
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)[O-])c1NC(=O)CC
InChI:   InChI=1/C13H17NO4S/c1-4-9(15)14-11-10(12(16)17)7-5-13(2,3)18-6-8(7)19-11/h4-6H2,1-3H3,(H,14,15)(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=34.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.34 g/mol  logS: -3.09837  SlogP: 1.57777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467673  Sterimol/B1: 3.22578  Sterimol/B2: 3.40584  Sterimol/B3: 3.64645
  Sterimol/B4: 5.55829  Sterimol/L: 15.7481 
 
 Surface and Volume Properties
  Accessible surface: 489.45  Positive charged surface: 306.602  Negative charged surface: 182.848  Volume: 252.875
  Hydrophobic surface: 300.528  Hydrophilic surface: 188.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00277956
ASINEX-ZINC02779403