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ASINEX-ZINC04866374

 MMsINC code: MMs00389894
Type: Neutral
Formula: C19H15N5O4S
SMILES:   S(\C(=N/c1cc([N+](=O)[O-])ccc1C)\c1cc([N+](=O)[O-])ccc1)c1nc
(ccn1)C
InChI:   InChI=1/C19H15N5O4S/c1-12-6-7-16(24(27)28)11-17(12)22-18(29-19-20-9-8-13(2)21-19)14-4-3-5-15(10-14)23(25)26/h3-11H,1-2H3/b22-18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.426 g/mol  logS: -8.03904  SlogP: 4.78044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270564  Sterimol/B1: 2.03221  Sterimol/B2: 3.02057  Sterimol/B3: 8.1398
  Sterimol/B4: 8.16305  Sterimol/L: 14.6055 
 
 Surface and Volume Properties
  Accessible surface: 623.771  Positive charged surface: 290.097  Negative charged surface: 333.674  Volume: 353.25
  Hydrophobic surface: 424.865  Hydrophilic surface: 198.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.