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ENAMINE-ZINC06559319

 MMsINC code: MMs01673911
Type: Ionized
Formula: C21H30N3O2S2+
SMILES:   s1cccc1C1N(CCc2c1cc(OC)c(OC)c2)C(=S)NCCC[NH+](C)C
InChI:   InChI=1/C21H29N3O2S2/c1-23(2)10-6-9-22-21(27)24-11-8-15-13-17(25-3)18(26-4)14-16(15)20(24)19-7-5-12-28-19/h5,7,12-14,20H,6,8-11H2,1-4H3,(H,22,27)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.622 g/mol  logS: -4.65429  SlogP: 2.21737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105683  Sterimol/B1: 2.4289  Sterimol/B2: 4.66031  Sterimol/B3: 7.87827
  Sterimol/B4: 8.01358  Sterimol/L: 19.3951 
 
 Surface and Volume Properties
  Accessible surface: 720.589  Positive charged surface: 550.961  Negative charged surface: 169.628  Volume: 416.375
  Hydrophobic surface: 585.894  Hydrophilic surface: 134.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01673910
ENAMINE-ZINC06559319