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ASINEX-ZINC00875298

 MMsINC code: MMs00203372
Type: Neutral
Formula: C25H28FN3O2S
SMILES:   S=C(N(CC1=Cc2cc(ccc2NC1=O)CC)Cc1ccc(F)cc1)NCC1OCCC1
InChI:   InChI=1/C25H28FN3O2S/c1-2-17-7-10-23-19(12-17)13-20(24(30)28-23)16-29(15-18-5-8-21(26)9-6-18)25(32)27-14-22-4-3-11-31-22/h5-10,12-13,22H,2-4,11,14-16H2,1H3,(H,27,32)(H,28,30)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=84.7498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.582 g/mol  logS: -7.3332  SlogP: 4.54567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055334  Sterimol/B1: 3.60132  Sterimol/B2: 3.72404  Sterimol/B3: 4.38876
  Sterimol/B4: 9.9537  Sterimol/L: 17.4173 
 
 Surface and Volume Properties
  Accessible surface: 727.18  Positive charged surface: 461.151  Negative charged surface: 266.029  Volume: 431
  Hydrophobic surface: 592.017  Hydrophilic surface: 135.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.