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IBS-ZINC06760732

 MMsINC code: MMs01971353
Type: Neutral
Formula: C12H13NO6S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)C(O)=O
InChI:   InChI=1/C12H13NO6S/c1-12(2)3-5-6(4-19-12)20-9(7(5)10(15)16)13-8(14)11(17)18/h3-4H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=84.6003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.303 g/mol  logS: -2.62463  SlogP: 1.58707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593067  Sterimol/B1: 2.56966  Sterimol/B2: 3.91377  Sterimol/B3: 4.73235
  Sterimol/B4: 4.85012  Sterimol/L: 15.3076 
 
 Surface and Volume Properties
  Accessible surface: 483.16  Positive charged surface: 274.132  Negative charged surface: 209.027  Volume: 244
  Hydrophobic surface: 191.283  Hydrophilic surface: 291.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01971354
IBS-ZINC06760732