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ASINEX-ZINC00934113

 MMsINC code: MMs00226203
Type: Neutral
Formula: C18H18FN5O2S
SMILES:   S(=O)(=O)(N(Cc1ccccc1F)C1CC1)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C18H18FN5O2S/c1-13-10-16(8-9-18(13)23-12-20-21-22-23)27(25,26)24(15-6-7-15)11-14-4-2-3-5-17(14)19/h2-5,8-10,12,15H,6-7,11H2,1H3

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Potential Energy
Epot(MMFF94)=104.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -3.74262  SlogP: 2.72952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882386  Sterimol/B1: 2.91405  Sterimol/B2: 3.44153  Sterimol/B3: 4.74607
  Sterimol/B4: 5.81992  Sterimol/L: 17.929 
 
 Surface and Volume Properties
  Accessible surface: 586.164  Positive charged surface: 289.556  Negative charged surface: 263.666  Volume: 340.75
  Hydrophobic surface: 463.232  Hydrophilic surface: 122.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.