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ENAMINE-ZINC03407193

 MMsINC code: MMs01423536
Type: Ionized
Formula: C10H9N2O4S-
SMILES:   S(=O)(=O)(NCCC#N)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C10H10N2O4S/c11-6-1-7-12-17(15,16)9-4-2-8(3-5-9)10(13)14/h2-5,12H,1,7H2,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.63548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -1.712  SlogP: -0.757916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169103  Sterimol/B1: 2.42812  Sterimol/B2: 4.50801  Sterimol/B3: 5.056
  Sterimol/B4: 5.71046  Sterimol/L: 12.6073 
 
 Surface and Volume Properties
  Accessible surface: 446.57  Positive charged surface: 204.271  Negative charged surface: 242.299  Volume: 212.5
  Hydrophobic surface: 184.29  Hydrophilic surface: 262.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01423535
ENAMINE-ZINC03407193