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PUBCHEM-ZINC06505421

 MMsINC code: MMs03774528
Type: Neutral
Formula: C17H12N4O4S2
SMILES:   S(CCCSc1ccc(cc1[N+](=O)[O-])C#N)c1ccc(cc1[N+](=O)[O-])C#N
InChI:   InChI=1/C17H12N4O4S2/c18-10-12-2-4-16(14(8-12)20(22)23)26-6-1-7-27-17-5-3-13(11-19)9-15(17)21(24)25/h2-5,8-9H,1,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.439 g/mol  logS: -7.70611  SlogP: 4.52087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0050216  Sterimol/B1: 2.37347  Sterimol/B2: 2.37891  Sterimol/B3: 3.21761
  Sterimol/B4: 6.78883  Sterimol/L: 19.9497 
 
 Surface and Volume Properties
  Accessible surface: 632.489  Positive charged surface: 265.036  Negative charged surface: 367.453  Volume: 333.75
  Hydrophobic surface: 285.813  Hydrophilic surface: 346.676
 
 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.