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ASINEX-ZINC00900756

 MMsINC code: MMs00212517
Type: Neutral
Formula: C27H31F2N5O3S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)c2c3n(nc2)C(CC(N3)c2ccc(cc2)
C)C(F)F)cc1
InChI:   InChI=1/C27H31F2N5O3S/c1-18-6-8-19(9-7-18)23-16-24(25(28)29)34-26(32-23)22(17-30-34)27(35)31-20-10-12-21(13-11-20)38(36,37)33-14-4-2-3-5-15-33/h6-13,17,23-25,32H,2-5,14-16H2,1H3,(H,31,35)/t23-,24+/m1/s1

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Potential Energy
Epot(MMFF94)=146.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.639 g/mol  logS: -5.78266  SlogP: 5.98252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378829  Sterimol/B1: 2.08916  Sterimol/B2: 4.09584  Sterimol/B3: 4.12551
  Sterimol/B4: 11.4963  Sterimol/L: 21.0588 
 
 Surface and Volume Properties
  Accessible surface: 821.596  Positive charged surface: 502.077  Negative charged surface: 319.519  Volume: 486.625
  Hydrophobic surface: 648.661  Hydrophilic surface: 172.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.