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CHEMBLOCK-ZINC01083115

 MMsINC code: MMs00515559
Type: Neutral
Formula: C8H5NO2S2
SMILES:   S1\C(=C\c2occc2)\C(=O)NC1=S
InChI:   InChI=1/C8H5NO2S2/c10-7-6(13-8(12)9-7)4-5-2-1-3-11-5/h1-4H,(H,9,10,12)/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.265 g/mol  logS: -4.09551  SlogP: 1.7684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00321056  Sterimol/B1: 2.18487  Sterimol/B2: 2.48113  Sterimol/B3: 3.56161
  Sterimol/B4: 4.1543  Sterimol/L: 13.6116 
 
 Surface and Volume Properties
  Accessible surface: 379.683  Positive charged surface: 147.161  Negative charged surface: 232.522  Volume: 171.5
  Hydrophobic surface: 185.768  Hydrophilic surface: 193.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.