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CHEMBRIDGE-ZINC04991617

 MMsINC code: MMs00823311
Type: Neutral
Formula: C21H16N4O3S
SMILES:   s1c2nccc(NCc3ccccc3)c2c(N)c1C(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C21H16N4O3S/c22-18-17-16(24-12-13-5-2-1-3-6-13)9-10-23-21(17)29-20(18)19(26)14-7-4-8-15(11-14)25(27)28/h1-11H,12,22H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.45 g/mol  logS: -6.69287  SlogP: 4.8962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359216  Sterimol/B1: 2.45226  Sterimol/B2: 3.52422  Sterimol/B3: 3.92983
  Sterimol/B4: 9.20519  Sterimol/L: 18.6838 
 
 Surface and Volume Properties
  Accessible surface: 643.022  Positive charged surface: 325.033  Negative charged surface: 312.016  Volume: 354.625
  Hydrophobic surface: 465.784  Hydrophilic surface: 177.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.