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AURORAFEINCHEMIE-ZINC06666584

 MMsINC code: MMs00478961
Type: Ionized
Formula: C12H10NO4S-
SMILES:   S(CC(=O)[O-])C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C12H11NO4S/c1-13-8-5-3-2-4-7(8)10(16)11(12(13)17)18-6-9(14)15/h2-5,16H,6H2,1H3,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.281 g/mol  logS: -3.097  SlogP: 0.3727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384947  Sterimol/B1: 2.41434  Sterimol/B2: 2.67946  Sterimol/B3: 3.43231
  Sterimol/B4: 7.54008  Sterimol/L: 13.3646 
 
 Surface and Volume Properties
  Accessible surface: 434.127  Positive charged surface: 231.753  Negative charged surface: 202.374  Volume: 225.625
  Hydrophobic surface: 273.531  Hydrophilic surface: 160.596
 
 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:


MMs00478960
AURORAFEINCHEMIE-ZINC06666584