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IBS-ZINC00508323

 MMsINC code: MMs01743182
Type: Ionized
Formula: C17H22N3O2S+
SMILES:   S1\C(=C\c2ccc(OC)cc2)\C(=O)N=C1N1CC[NH+](CC1)CC
InChI:   InChI=1/C17H21N3O2S/c1-3-19-8-10-20(11-9-19)17-18-16(21)15(23-17)12-13-4-6-14(22-2)7-5-13/h4-7,12H,3,8-11H2,1-2H3/p+1/b15-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.448 g/mol  logS: -3.47937  SlogP: 0.8859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526341  Sterimol/B1: 2.23831  Sterimol/B2: 3.45335  Sterimol/B3: 4.19741
  Sterimol/B4: 8.31207  Sterimol/L: 18.0142 
 
 Surface and Volume Properties
  Accessible surface: 609.058  Positive charged surface: 446.907  Negative charged surface: 162.151  Volume: 324.75
  Hydrophobic surface: 444.674  Hydrophilic surface: 164.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01743181
IBS-ZINC00508323