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IBS-ZINC04603808

 MMsINC code: MMs01887288
Type: Ionized
Formula: C16H25N4O3S+
SMILES:   s1cccc1CC(=O)NN\C(=C\C(=O)NCC[NH+]1CCOCC1)\C
InChI:   InChI=1/C16H24N4O3S/c1-13(18-19-16(22)12-14-3-2-10-24-14)11-15(21)17-4-5-20-6-8-23-9-7-20/h2-3,10-11,18H,4-9,12H2,1H3,(H,17,21)(H,19,22)/p+1/b13-11+

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Potential Energy
Epot(MMFF94)=74.3501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.467 g/mol  logS: -2.01272  SlogP: -1.15353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329918  Sterimol/B1: 2.12999  Sterimol/B2: 3.78682  Sterimol/B3: 4.07023
  Sterimol/B4: 6.42007  Sterimol/L: 20.7772 
 
 Surface and Volume Properties
  Accessible surface: 659.488  Positive charged surface: 450.6  Negative charged surface: 208.888  Volume: 341.25
  Hydrophobic surface: 512.445  Hydrophilic surface: 147.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01887285
IBS-ZINC04603808