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PUBCHEM-ZINC06221905

 MMsINC code: MMs03618054
Type: Neutral
Formula: C14H10N2O5S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(S(=O)(=O)N)cc2)\C(=O)NC1=O
InChI:   InChI=1/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.375 g/mol  logS: -5.46402  SlogP: 1.9179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020749  Sterimol/B1: 2.6596  Sterimol/B2: 3.43887  Sterimol/B3: 4.62097
  Sterimol/B4: 5.8063  Sterimol/L: 15.911 
 
 Surface and Volume Properties
  Accessible surface: 531.518  Positive charged surface: 241.782  Negative charged surface: 289.735  Volume: 275
  Hydrophobic surface: 242.819  Hydrophilic surface: 288.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03618055
PUBCHEM-ZINC06221905