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NCID-ZINC01654017

 MMsINC code: MMs02292868
Type: Neutral
Formula: C12H6N4O5S
SMILES:   S1N(C(=O)c2cc([N+](=O)[O-])cnc12)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H6N4O5S/c17-12-10-5-9(16(20)21)6-13-11(10)22-14(12)7-1-3-8(4-2-7)15(18)19/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.269 g/mol  logS: -5.16462  SlogP: 2.5655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00575528  Sterimol/B1: 2.13253  Sterimol/B2: 2.79069  Sterimol/B3: 2.83177
  Sterimol/B4: 5.19787  Sterimol/L: 16.9934 
 
 Surface and Volume Properties
  Accessible surface: 475.484  Positive charged surface: 169.445  Negative charged surface: 306.039  Volume: 240
  Hydrophobic surface: 254.083  Hydrophilic surface: 221.401
 
 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.