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ENAMINE-ZINC06552430

 MMsINC code: MMs01672229
Type: Neutral
Formula: C18H22N2O3S
SMILES:   s1c2cc(ccc2nc1)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C18H22N2O3S/c1-11-4-3-5-14(12(11)2)20-17(21)9-23-18(22)13-6-7-15-16(8-13)24-10-19-15/h6-8,10-12,14H,3-5,9H2,1-2H3,(H,20,21)/t11-,12+,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -4.81242  SlogP: 3.394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546167  Sterimol/B1: 2.36558  Sterimol/B2: 3.4899  Sterimol/B3: 4.5203
  Sterimol/B4: 5.39598  Sterimol/L: 19.738 
 
 Surface and Volume Properties
  Accessible surface: 594.687  Positive charged surface: 378.577  Negative charged surface: 216.11  Volume: 327
  Hydrophobic surface: 434.674  Hydrophilic surface: 160.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.