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CHEMBRIDGE-ZINC04978054

 MMsINC code: MMs00816884
Type: Neutral
Formula: C16H14N5O3S+
SMILES:   s1c(\C=N/Nc2ccc([N+](=O)[O-])cc2)c(-[n+]2cc(ccc2)C)nc1O
InChI:   InChI=1/C16H13N5O3S/c1-11-3-2-8-20(10-11)15-14(25-16(22)18-15)9-17-19-12-4-6-13(7-5-12)21(23)24/h2-10,19H,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.386 g/mol  logS: -3.96655  SlogP: 2.78802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207828  Sterimol/B1: 2.56094  Sterimol/B2: 3.84242  Sterimol/B3: 4.66505
  Sterimol/B4: 5.98901  Sterimol/L: 19.0392 
 
 Surface and Volume Properties
  Accessible surface: 586.557  Positive charged surface: 312.369  Negative charged surface: 274.187  Volume: 308.5
  Hydrophobic surface: 355.56  Hydrophilic surface: 230.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.