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ENAMINE-ZINC03222331

 MMsINC code: MMs01314156
Type: Neutral
Formula: C18H22N2OS2
SMILES:   s1c2c(nc1SCC(=O)NC(C)C1C3CC(C1)CC3)cccc2
InChI:   InChI=1/C18H22N2OS2/c1-11(14-9-12-6-7-13(14)8-12)19-17(21)10-22-18-20-15-4-2-3-5-16(15)23-18/h2-5,11-14H,6-10H2,1H3,(H,19,21)/t11-,12+,13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=72.3763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.519 g/mol  logS: -6.78046  SlogP: 4.3293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413998  Sterimol/B1: 2.27656  Sterimol/B2: 2.52112  Sterimol/B3: 4.83011
  Sterimol/B4: 6.48087  Sterimol/L: 19.4426 
 
 Surface and Volume Properties
  Accessible surface: 603.138  Positive charged surface: 363.602  Negative charged surface: 239.536  Volume: 330.25
  Hydrophobic surface: 474.617  Hydrophilic surface: 128.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.