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ASINEX-ZINC04967116

 MMsINC code: MMs00415952
Type: Neutral
Formula: C23H28N2O3S
SMILES:   s1c2cc(n(c2cc1)C(C)C)C(OC(C(C)C)C(=O)NCCc1ccccc1)=O
InChI:   InChI=1/C23H28N2O3S/c1-15(2)21(22(26)24-12-10-17-8-6-5-7-9-17)28-23(27)19-14-20-18(11-13-29-20)25(19)16(3)4/h5-9,11,13-16,21H,10,12H2,1-4H3,(H,24,26)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=77.4187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -5.1131  SlogP: 4.91947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081043  Sterimol/B1: 2.18849  Sterimol/B2: 3.84078  Sterimol/B3: 4.39785
  Sterimol/B4: 8.21146  Sterimol/L: 20.1129 
 
 Surface and Volume Properties
  Accessible surface: 694.394  Positive charged surface: 399.691  Negative charged surface: 294.703  Volume: 409.5
  Hydrophobic surface: 573.768  Hydrophilic surface: 120.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.