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ENAMINE-ZINC03411863

 MMsINC code: MMs01426311
Type: Neutral
Formula: C18H26N4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)NC1CCCC1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H26N4O5S/c1-14(18(23)19-15-6-2-3-7-15)20-10-12-21(13-11-20)28(26,27)17-9-5-4-8-16(17)22(24)25/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H,19,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=97.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.495 g/mol  logS: -3.5911  SlogP: 1.3484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622038  Sterimol/B1: 2.26881  Sterimol/B2: 4.03651  Sterimol/B3: 4.22217
  Sterimol/B4: 7.09277  Sterimol/L: 19.1533 
 
 Surface and Volume Properties
  Accessible surface: 641.046  Positive charged surface: 400.178  Negative charged surface: 240.868  Volume: 367.5
  Hydrophobic surface: 478.849  Hydrophilic surface: 162.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01426312
ENAMINE-ZINC03411863