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CHEMBRIDGE-ZINC01135840

 MMsINC code: MMs00668500
Type: Neutral
Formula: C22H17N3O3S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1)C
InChI:   InChI=1/C22H17N3O3S/c1-13-6-11-18-19(12-13)29-22(24-18)15-7-9-16(10-8-15)23-21(26)17-5-3-4-14(2)20(17)25(27)28/h3-12H,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.462 g/mol  logS: -8.15026  SlogP: 5.74064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103283  Sterimol/B1: 2.91389  Sterimol/B2: 3.39754  Sterimol/B3: 4.51337
  Sterimol/B4: 4.65863  Sterimol/L: 21.6308 
 
 Surface and Volume Properties
  Accessible surface: 667.071  Positive charged surface: 327.909  Negative charged surface: 339.162  Volume: 367.75
  Hydrophobic surface: 549.059  Hydrophilic surface: 118.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.