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NCID-ZINC01631913

 MMsINC code: MMs02276690
Type: Neutral
Formula: C11H12N2O4S2
SMILES:   S(=O)(=O)(NNS(=O)(=O)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C11H12N2O4S2/c1-18(14,15)12-13-19(16,17)11-7-6-9-4-2-3-5-10(9)8-11/h2-8,12-13H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.359 g/mol  logS: -3.5864  SlogP: 0.5823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920274  Sterimol/B1: 2.50541  Sterimol/B2: 3.96362  Sterimol/B3: 4.98918
  Sterimol/B4: 5.43267  Sterimol/L: 14.6231 
 
 Surface and Volume Properties
  Accessible surface: 478.512  Positive charged surface: 210.685  Negative charged surface: 257.292  Volume: 240.875
  Hydrophobic surface: 317.286  Hydrophilic surface: 161.226
 
 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: no related molecules available.