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ENAMINE-ZINC05414714

 MMsINC code: MMs01610371
Type: Neutral
Formula: C16H14N4O4S
SMILES:   s1cccc1C1NC(=O)NC(C)=C1C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H14N4O4S/c1-9-13(14(19-16(22)17-9)12-6-3-7-25-12)15(21)18-10-4-2-5-11(8-10)20(23)24/h2-8,14H,1H3,(H,18,21)(H2,17,19,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=52.5363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.378 g/mol  logS: -4.70272  SlogP: 3.0184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162389  Sterimol/B1: 2.47488  Sterimol/B2: 4.27435  Sterimol/B3: 4.42503
  Sterimol/B4: 9.09903  Sterimol/L: 15.3996 
 
 Surface and Volume Properties
  Accessible surface: 553.118  Positive charged surface: 251.664  Negative charged surface: 301.454  Volume: 301.75
  Hydrophobic surface: 352.267  Hydrophilic surface: 200.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.