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IBS-ZINC02307895

 MMsINC code: MMs01828782
Type: Ionized
Formula: C19H26N3O4S+
SMILES:   S1CC[NH+](CC1)C(C(=O)Nc1c2cc(OC)ccc2[nH]c1C(OCC)=O)C
InChI:   InChI=1/C19H25N3O4S/c1-4-26-19(24)17-16(14-11-13(25-3)5-6-15(14)20-17)21-18(23)12(2)22-7-9-27-10-8-22/h5-6,11-12,20H,4,7-10H2,1-3H3,(H,21,23)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -4.13054  SlogP: 1.3119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05193  Sterimol/B1: 2.52639  Sterimol/B2: 3.51884  Sterimol/B3: 3.70726
  Sterimol/B4: 12.1837  Sterimol/L: 16.9299 
 
 Surface and Volume Properties
  Accessible surface: 677.349  Positive charged surface: 487.807  Negative charged surface: 183.324  Volume: 371.375
  Hydrophobic surface: 497.267  Hydrophilic surface: 180.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01828781
IBS-ZINC02307895