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PUBCHEM-ZINC05557683

 MMsINC code: MMs03306255
Type: Neutral
Formula: C11H13N3O2S2
SMILES:   s1cnnc1NS(=O)(=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C11H13N3O2S2/c1-7-4-8(2)10(9(3)5-7)18(15,16)14-11-13-12-6-17-11/h4-6H,1-3H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.376 g/mol  logS: -3.77979  SlogP: 2.26416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300961  Sterimol/B1: 3.28333  Sterimol/B2: 3.42937  Sterimol/B3: 5.1967
  Sterimol/B4: 5.66383  Sterimol/L: 12.2506 
 
 Surface and Volume Properties
  Accessible surface: 452.275  Positive charged surface: 234.133  Negative charged surface: 218.142  Volume: 241.625
  Hydrophobic surface: 322.323  Hydrophilic surface: 129.952
 
 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.