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CHEMBLOCK-ZINC03669518

 MMsINC code: MMs00539996
Type: Neutral
Formula: C14H9N3O4S
SMILES:   S(Cc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C#N
InChI:   InChI=1/C14H9N3O4S/c15-8-12-13(17(20)21)6-11(16(18)19)7-14(12)22-9-10-4-2-1-3-5-10/h1-7H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.309 g/mol  logS: -6.10557  SlogP: 3.93338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602363  Sterimol/B1: 3.61717  Sterimol/B2: 3.61834  Sterimol/B3: 5.42513
  Sterimol/B4: 5.83307  Sterimol/L: 15.8006 
 
 Surface and Volume Properties
  Accessible surface: 516.746  Positive charged surface: 190.322  Negative charged surface: 326.424  Volume: 263
  Hydrophobic surface: 275.52  Hydrophilic surface: 241.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.