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ASINEX-ZINC00915317

 MMsINC code: MMs00218062
Type: Neutral
Formula: C24H26FN5O4S
SMILES:   S(CC(=O)Nc1ccccc1C(OC)=O)c1nnc(n1CC1OCCC1)CNc1ccc(F)cc1
InChI:   InChI=1/C24H26FN5O4S/c1-33-23(32)19-6-2-3-7-20(19)27-22(31)15-35-24-29-28-21(30(24)14-18-5-4-12-34-18)13-26-17-10-8-16(25)9-11-17/h2-3,6-11,18,26H,4-5,12-15H2,1H3,(H,27,31)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=109.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.567 g/mol  logS: -6.26487  SlogP: 4.2585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737826  Sterimol/B1: 2.18202  Sterimol/B2: 2.49029  Sterimol/B3: 7.83228
  Sterimol/B4: 9.40781  Sterimol/L: 22.3327 
 
 Surface and Volume Properties
  Accessible surface: 822.258  Positive charged surface: 536.592  Negative charged surface: 285.665  Volume: 452.5
  Hydrophobic surface: 670.003  Hydrophilic surface: 152.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.