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ASINEX-ZINC00905089

 MMsINC code: MMs00214480
Type: Neutral
Formula: C20H22FN5O2S
SMILES:   S(CC(=O)N1CCCC1)c1nnc(n1Cc1occc1)CNc1ccc(F)cc1
InChI:   InChI=1/C20H22FN5O2S/c21-15-5-7-16(8-6-15)22-12-18-23-24-20(26(18)13-17-4-3-11-28-17)29-14-19(27)25-9-1-2-10-25/h3-8,11,22H,1-2,9-10,12-14H2

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Potential Energy
Epot(MMFF94)=62.1169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.33012  SlogP: 3.9179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367721  Sterimol/B1: 2.40657  Sterimol/B2: 3.17171  Sterimol/B3: 3.71847
  Sterimol/B4: 9.65989  Sterimol/L: 20.8762 
 
 Surface and Volume Properties
  Accessible surface: 701.814  Positive charged surface: 413.981  Negative charged surface: 287.833  Volume: 381.625
  Hydrophobic surface: 568.826  Hydrophilic surface: 132.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.