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AURORAFEINCHEMIE-ZINC06779381

 MMsINC code: MMs00481294
Type: Neutral
Formula: C23H24N2O3S
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)C(NC(=O)c1ccc(cc1)C)C(C)C
InChI:   InChI=1/C23H24N2O3S/c1-15(2)20(25-21(26)17-11-9-16(3)10-12-17)23(27)28-13-19-14-29-22(24-19)18-7-5-4-6-8-18/h4-12,14-15,20H,13H2,1-3H3,(H,25,26)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=108.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.61996  SlogP: 4.88272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157455  Sterimol/B1: 2.65147  Sterimol/B2: 3.19327  Sterimol/B3: 3.23949
  Sterimol/B4: 7.44322  Sterimol/L: 23.1279 
 
 Surface and Volume Properties
  Accessible surface: 711.808  Positive charged surface: 398.334  Negative charged surface: 313.474  Volume: 394.375
  Hydrophobic surface: 605.845  Hydrophilic surface: 105.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.