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ASINEX-ZINC00062402

 MMsINC code: MMs00067294
Type: Neutral
Formula: C14H11N3O5S
SMILES:   S(Cc1cc([N+](=O)[O-])c(OC)cc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C14H11N3O5S/c1-20-11-5-4-9(7-10(11)17(18)19)8-23-14-16-15-13(22-14)12-3-2-6-21-12/h2-7H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.324 g/mol  logS: -7.15101  SlogP: 3.8051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285026  Sterimol/B1: 2.33897  Sterimol/B2: 3.21438  Sterimol/B3: 3.68692
  Sterimol/B4: 6.61694  Sterimol/L: 19.5727 
 
 Surface and Volume Properties
  Accessible surface: 570.004  Positive charged surface: 281.233  Negative charged surface: 288.771  Volume: 277.5
  Hydrophobic surface: 359.754  Hydrophilic surface: 210.25
 
 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.