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PUBCHEM-ZINC00483908

 MMsINC code: MMs02691188
Type: Neutral
Formula: C11H13N3O2S3
SMILES:   s1c(nnc1SCC)NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C11H13N3O2S3/c1-3-17-11-13-12-10(18-11)14-19(15,16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.24599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.442 g/mol  logS: -5.4092  SlogP: 2.75932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593781  Sterimol/B1: 3.50739  Sterimol/B2: 3.81812  Sterimol/B3: 3.96782
  Sterimol/B4: 6.65039  Sterimol/L: 14.5663 
 
 Surface and Volume Properties
  Accessible surface: 527.849  Positive charged surface: 262.68  Negative charged surface: 265.169  Volume: 264.625
  Hydrophobic surface: 345.073  Hydrophilic surface: 182.776
 
 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.