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NIH-ZINC03894723

 MMsINC code: MMs02526002
Type: Neutral
Formula: C12H14N2O3S3
SMILES:   s1cccc1CNC(=O)CCNS(=O)(=O)c1sccc1
InChI:   InChI=1/C12H14N2O3S3/c15-11(13-9-10-3-1-7-18-10)5-6-14-20(16,17)12-4-2-8-19-12/h1-4,7-8,14H,5-6,9H2,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.98376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.453 g/mol  logS: -2.81693  SlogP: 2.0608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487121  Sterimol/B1: 2.31369  Sterimol/B2: 3.96907  Sterimol/B3: 4.55401
  Sterimol/B4: 5.02842  Sterimol/L: 17.4783 
 
 Surface and Volume Properties
  Accessible surface: 560.243  Positive charged surface: 264.784  Negative charged surface: 295.459  Volume: 277.125
  Hydrophobic surface: 421.267  Hydrophilic surface: 138.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.