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CHEMBRIDGE-ZINC02087514

 MMsINC code: MMs00702104
Type: Ionized
Formula: C13H13N2O6S-
SMILES:   s1c(C(=O)N)c(C)c(C(OCC)=O)c1NC(=O)\C=C\C(=O)[O-]
InChI:   InChI=1/C13H14N2O6S/c1-3-21-13(20)9-6(2)10(11(14)19)22-12(9)15-7(16)4-5-8(17)18/h4-5H,3H2,1-2H3,(H2,14,19)(H,15,16)(H,17,18)/p-1/b5-4+

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Potential Energy
Epot(MMFF94)=10.7735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.321 g/mol  logS: -3.58854  SlogP: -0.42328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324609  Sterimol/B1: 2.2076  Sterimol/B2: 2.57462  Sterimol/B3: 3.60319
  Sterimol/B4: 10.8481  Sterimol/L: 14.9332 
 
 Surface and Volume Properties
  Accessible surface: 540.878  Positive charged surface: 291.809  Negative charged surface: 249.069  Volume: 274.25
  Hydrophobic surface: 246.606  Hydrophilic surface: 294.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00702102
CHEMBRIDGE-ZINC02087514