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NCID-ZINC01628854

 MMsINC code: MMs02274540
Type: Neutral
Formula: C12H15N3O4S2
SMILES:   S(=O)(=O)(N(NS(=O)(=O)NC)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C12H15N3O4S2/c1-13-21(18,19)14-15(2)20(16,17)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13-14H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.401 g/mol  logS: -2.89506  SlogP: 0.4291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727827  Sterimol/B1: 2.30121  Sterimol/B2: 3.18052  Sterimol/B3: 4.41111
  Sterimol/B4: 6.72276  Sterimol/L: 14.2939 
 
 Surface and Volume Properties
  Accessible surface: 506.117  Positive charged surface: 286.451  Negative charged surface: 208.487  Volume: 271.375
  Hydrophobic surface: 360.982  Hydrophilic surface: 145.135
 
 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.