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PUBCHEM-ZINC00975727

 MMsINC code: MMs02747489
Type: Ionized
Formula: C14H12NO3S-
SMILES:   s1c(NC(=O)c2cc(ccc2)C)c(cc1C)C(=O)[O-]
InChI:   InChI=1/C14H13NO3S/c1-8-4-3-5-10(6-8)12(16)15-13-11(14(17)18)7-9(2)19-13/h3-7H,1-2H3,(H,15,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -4.33704  SlogP: 1.98074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171125  Sterimol/B1: 2.50994  Sterimol/B2: 2.56765  Sterimol/B3: 3.10692
  Sterimol/B4: 6.5365  Sterimol/L: 15.5811 
 
 Surface and Volume Properties
  Accessible surface: 485.727  Positive charged surface: 246.201  Negative charged surface: 239.526  Volume: 248.375
  Hydrophobic surface: 368.54  Hydrophilic surface: 117.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02747488
PUBCHEM-ZINC00975727