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ASINEX-ZINC04967119

 MMsINC code: MMs00415955
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-/m1/s1

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Potential Energy
Epot(MMFF94)=76.4876 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: 0.078319  Sterimol/B1: 2.20448  Sterimol/B2: 3.92392  Sterimol/B3: 5.81267
  Sterimol/B4: 6.9189  Sterimol/L: 20.0145 
 
 Surface and Volume Properties
  Accessible surface: 699.074  Positive charged surface: 402.79  Negative charged surface: 296.284  Volume: 409.875
  Hydrophobic surface: 575.525  Hydrophilic surface: 123.549
 
 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.