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IBS-ZINC06760122

 MMsINC code: MMs01970563
Type: Ionized
Formula: C17H22N3O4S+
SMILES:   S1\C(=C\c2cc(OC)c(O)cc2)\C(=O)N=C1N1CC[NH+](CC1)CCO
InChI:   InChI=1/C17H21N3O4S/c1-24-14-10-12(2-3-13(14)22)11-15-16(23)18-17(25-15)20-6-4-19(5-7-20)8-9-21/h2-3,10-11,21-22H,4-9H2,1H3/p+1/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.446 g/mol  logS: -2.58767  SlogP: -0.4361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443316  Sterimol/B1: 1.969  Sterimol/B2: 3.31726  Sterimol/B3: 4.3642
  Sterimol/B4: 6.95852  Sterimol/L: 19.1766 
 
 Surface and Volume Properties
  Accessible surface: 623.833  Positive charged surface: 477.47  Negative charged surface: 146.363  Volume: 337.25
  Hydrophobic surface: 405.471  Hydrophilic surface: 218.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01970562
IBS-ZINC06760122