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ENAMINE-ZINC04901313

 MMsINC code: MMs01563196
Type: Neutral
Formula: C16H17N3O4S
SMILES:   s1cccc1CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChI:   InChI=1/C16H17N3O4S/c20-16(17-11-13-2-1-9-24-13)14-10-12(19(21)22)3-4-15(14)18-5-7-23-8-6-18/h1-4,9-10H,5-8,11H2,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -4.1147  SlogP: 2.6893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082047  Sterimol/B1: 3.01462  Sterimol/B2: 3.60616  Sterimol/B3: 4.43052
  Sterimol/B4: 8.06633  Sterimol/L: 15.277 
 
 Surface and Volume Properties
  Accessible surface: 577.152  Positive charged surface: 328.341  Negative charged surface: 248.811  Volume: 307.375
  Hydrophobic surface: 440.001  Hydrophilic surface: 137.151
 
 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.