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ENAMINE-ZINC03264144

 MMsINC code: MMs01338542
Type: Neutral
Formula: C24H20N2O4S2
SMILES:   s1c2c(nc1COC(=O)c1cc(S(=O)(=O)N3c4c(CC3C)cccc4)ccc1)cccc2
InChI:   InChI=1/C24H20N2O4S2/c1-16-13-17-7-2-4-11-21(17)26(16)32(28,29)19-9-6-8-18(14-19)24(27)30-15-23-25-20-10-3-5-12-22(20)31-23/h2-12,14,16H,13,15H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=100.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.566 g/mol  logS: -6.29994  SlogP: 5.05957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624247  Sterimol/B1: 2.2894  Sterimol/B2: 4.39375  Sterimol/B3: 4.45795
  Sterimol/B4: 8.04824  Sterimol/L: 20.3567 
 
 Surface and Volume Properties
  Accessible surface: 726.369  Positive charged surface: 380.993  Negative charged surface: 345.376  Volume: 413.75
  Hydrophobic surface: 595.155  Hydrophilic surface: 131.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.