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IFLAB-ZINC04139280

 MMsINC code: MMs02021539
Type: Neutral
Formula: C19H24N2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C19H24N2O2S/c1-14-5-3-6-16(13-14)19(22)20-15(2)18(17-7-4-12-24-17)21-8-10-23-11-9-21/h3-7,12-13,15,18H,8-11H2,1-2H3,(H,20,22)/t15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=96.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.479 g/mol  logS: -4.09608  SlogP: 3.34382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216255  Sterimol/B1: 4.30214  Sterimol/B2: 4.73507  Sterimol/B3: 5.48161
  Sterimol/B4: 6.03071  Sterimol/L: 14.0415 
 
 Surface and Volume Properties
  Accessible surface: 582.816  Positive charged surface: 375.004  Negative charged surface: 207.812  Volume: 339.625
  Hydrophobic surface: 527.205  Hydrophilic surface: 55.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02021540
IFLAB-ZINC04139280