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ENAMINE-ZINC05785752

 MMsINC code: MMs01638339
Type: Neutral
Formula: C20H18N4O4S
SMILES:   S1\C(=N/c2ccccc2[N+](=O)[O-])\N(CC=C)C(=O)C1CC(=O)Nc1ccccc1
InChI:   InChI=1/C20H18N4O4S/c1-2-12-23-19(26)17(13-18(25)21-14-8-4-3-5-9-14)29-20(23)22-15-10-6-7-11-16(15)24(27)28/h2-11,17H,1,12-13H2,(H,21,25)/b22-20-/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=80.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.454 g/mol  logS: -6.32455  SlogP: 3.7411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653941  Sterimol/B1: 2.48331  Sterimol/B2: 2.50635  Sterimol/B3: 5.32361
  Sterimol/B4: 9.65503  Sterimol/L: 17.0967 
 
 Surface and Volume Properties
  Accessible surface: 659.97  Positive charged surface: 344.977  Negative charged surface: 314.994  Volume: 365.875
  Hydrophobic surface: 449.273  Hydrophilic surface: 210.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.