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NCID-ZINC01872185

 MMsINC code: MMs02376712
Type: Neutral
Formula: C7H7NO2S3
SMILES:   S(=O)(=O)(N=C(S)S)c1ccccc1
InChI:   InChI=1/C7H7NO2S3/c9-13(10,8-7(11)12)6-4-2-1-3-5-6/h1-5H,(H2,8,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.336 g/mol  logS: -4.15245  SlogP: 1.5909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795391  Sterimol/B1: 3.61748  Sterimol/B2: 3.61792  Sterimol/B3: 3.66261
  Sterimol/B4: 3.77146  Sterimol/L: 12.6475 
 
 Surface and Volume Properties
  Accessible surface: 399.371  Positive charged surface: 143.538  Negative charged surface: 255.834  Volume: 183.5
  Hydrophobic surface: 225.858  Hydrophilic surface: 173.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.