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MAYBRIDGE-ZINC00149558

MMsINC code: MMs02141398

Type: Neutral
Formula: C8H5NO2S3
SMILES:   s1ccc([N+](=O)[O-])c1Sc1sccc1
InChI:   InChI=1/C8H5NO2S3/c10-9(11)6-3-5-13-8(6)14-7-2-1-4-12-7/h1-5H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.0683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.331 g/mol  logS: -4.95039  SlogP: 3.869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764412  Sterimol/B1: 2.85193  Sterimol/B2: 4.3768  Sterimol/B3: 4.38526
  Sterimol/B4: 4.56973  Sterimol/L: 12.153 
 
 Surface and Volume Properties
  Accessible surface: 387.868  Positive charged surface: 128.326  Negative charged surface: 259.541  Volume: 188
  Hydrophobic surface: 308.467  Hydrophilic surface: 79.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.