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ENAMINE-ZINC02641105

 MMsINC code: MMs01269121
Type: Ionized
Formula: C13H15N2O4S-
SMILES:   S1(=O)(=O)N=C(NC(CC(C)C)C(=O)[O-])c2c1cccc2
InChI:   InChI=1/C13H16N2O4S/c1-8(2)7-10(13(16)17)14-12-9-5-3-4-6-11(9)20(18,19)15-12/h3-6,8,10H,7H2,1-2H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -3.84294  SlogP: -0.1103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14781  Sterimol/B1: 2.36333  Sterimol/B2: 3.9344  Sterimol/B3: 6.03126
  Sterimol/B4: 6.35251  Sterimol/L: 13.1454 
 
 Surface and Volume Properties
  Accessible surface: 492.218  Positive charged surface: 246.265  Negative charged surface: 245.953  Volume: 258
  Hydrophobic surface: 285.168  Hydrophilic surface: 207.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01269120
ENAMINE-ZINC02641105