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ENAMINE-ZINC03397292

 MMsINC code: MMs01417901
Type: Neutral
Formula: C24H21N3O3S2
SMILES:   s1c2cc(NC(=O)c3cc(S(=O)(=O)N4c5c(CC4C)cccc5)ccc3)ccc2nc1C
InChI:   InChI=1/C24H21N3O3S2/c1-15-12-17-6-3-4-9-22(17)27(15)32(29,30)20-8-5-7-18(13-20)24(28)26-19-10-11-21-23(14-19)31-16(2)25-21/h3-11,13-15H,12H2,1-2H3,(H,26,28)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=111.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.582 g/mol  logS: -6.28077  SlogP: 4.99689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547479  Sterimol/B1: 3.79213  Sterimol/B2: 4.40455  Sterimol/B3: 4.62323
  Sterimol/B4: 8.17441  Sterimol/L: 19.9856 
 
 Surface and Volume Properties
  Accessible surface: 718.107  Positive charged surface: 380.084  Negative charged surface: 338.023  Volume: 410.875
  Hydrophobic surface: 594.865  Hydrophilic surface: 123.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.