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ASINEX-ZINC02072371

 MMsINC code: MMs00263265
Type: Neutral
Formula: C12H10N4O4S
SMILES:   S(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc(cc(n1)C)C
InChI:   InChI=1/C12H10N4O4S/c1-7-5-8(2)14-12(13-7)21-11-4-3-9(15(17)18)6-10(11)16(19)20/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.302 g/mol  logS: -5.94198  SlogP: 3.06104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139475  Sterimol/B1: 2.01101  Sterimol/B2: 4.32208  Sterimol/B3: 4.65322
  Sterimol/B4: 7.08199  Sterimol/L: 14.4725 
 
 Surface and Volume Properties
  Accessible surface: 495.075  Positive charged surface: 211.663  Negative charged surface: 283.411  Volume: 249.5
  Hydrophobic surface: 301.574  Hydrophilic surface: 193.501
 
 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.