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ASINEX-ZINC00934135

 MMsINC code: MMs00226216
Type: Neutral
Formula: C20H22FN5O3S
SMILES:   S(=O)(=O)(N(CC1OCCC1)Cc1ccc(F)cc1)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C20H22FN5O3S/c1-15-11-19(8-9-20(15)26-14-22-23-24-26)30(27,28)25(13-18-3-2-10-29-18)12-16-4-6-17(21)7-5-16/h4-9,11,14,18H,2-3,10,12-13H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=96.7377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.492 g/mol  logS: -3.88526  SlogP: 2.74612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151684  Sterimol/B1: 3.45897  Sterimol/B2: 4.93309  Sterimol/B3: 5.63072
  Sterimol/B4: 5.63308  Sterimol/L: 16.2603 
 
 Surface and Volume Properties
  Accessible surface: 630.173  Positive charged surface: 349.879  Negative charged surface: 246.289  Volume: 381.375
  Hydrophobic surface: 533.702  Hydrophilic surface: 96.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.