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PUBCHEM-ZINC02909621

 MMsINC code: MMs02957844
Type: Neutral
Formula: C14H7N3O2S3
SMILES:   s1c2cc([N+](=O)[O-])ccc2nc1Sc1sc2c(n1)cccc2
InChI:   InChI=1/C14H7N3O2S3/c18-17(19)8-5-6-10-12(7-8)21-14(16-10)22-13-15-9-3-1-2-4-11(9)20-13/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.427 g/mol  logS: -7.59407  SlogP: 4.9654  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.23337e-07  Sterimol/B1: 2.18575  Sterimol/B2: 2.19071  Sterimol/B3: 3.61116
  Sterimol/B4: 5.77995  Sterimol/L: 17.3842 
 
 Surface and Volume Properties
  Accessible surface: 521.202  Positive charged surface: 192.698  Negative charged surface: 328.503  Volume: 275.125
  Hydrophobic surface: 388.842  Hydrophilic surface: 132.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.