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CHEMBRIDGE-ZINC03904526

 MMsINC code: MMs00757377
Type: Neutral
Formula: C16H17N3O4S
SMILES:   s1cccc1C(=O)Nc1cc(N2CCOCC2)c([N+](=O)[O-])cc1C
InChI:   InChI=1/C16H17N3O4S/c1-11-9-14(19(21)22)13(18-4-6-23-7-5-18)10-12(11)17-16(20)15-3-2-8-24-15/h2-3,8-10H,4-7H2,1H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -4.33113  SlogP: 3.05362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727644  Sterimol/B1: 2.33573  Sterimol/B2: 3.45365  Sterimol/B3: 3.79227
  Sterimol/B4: 8.37964  Sterimol/L: 14.9627 
 
 Surface and Volume Properties
  Accessible surface: 559.406  Positive charged surface: 320.278  Negative charged surface: 239.128  Volume: 304.5
  Hydrophobic surface: 442.756  Hydrophilic surface: 116.65
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.