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PUBCHEM-ZINC05684271

 MMsINC code: MMs03346766
Type: Neutral
Formula: C15H12N2O4S2
SMILES:   S1\C(=C/c2occc2)\C(=O)N=C1NS(=O)(=O)Cc1ccccc1
InChI:   InChI=1/C15H12N2O4S2/c18-14-13(9-12-7-4-8-21-12)22-15(16-14)17-23(19,20)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,16,17,18)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.403 g/mol  logS: -4.92799  SlogP: 2.6359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250331  Sterimol/B1: 2.843  Sterimol/B2: 2.9202  Sterimol/B3: 3.87594
  Sterimol/B4: 6.88286  Sterimol/L: 17.1061 
 
 Surface and Volume Properties
  Accessible surface: 556.712  Positive charged surface: 266.142  Negative charged surface: 290.57  Volume: 291.625
  Hydrophobic surface: 387.801  Hydrophilic surface: 168.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.