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ASINEX-ZINC04736222

 MMsINC code: MMs00367940
Type: Neutral
Formula: C18H20FN5OS2
SMILES:   s1c(C)c(nc1NC(=O)C(Sc1nnc(n1CC)-c1ccc(F)cc1)C)C
InChI:   InChI=1/C18H20FN5OS2/c1-5-24-15(13-6-8-14(19)9-7-13)22-23-18(24)27-12(4)16(25)21-17-20-10(2)11(3)26-17/h6-9,12H,5H2,1-4H3,(H,20,21,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=80.5216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -7.23017  SlogP: 4.56314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225149  Sterimol/B1: 2.50316  Sterimol/B2: 3.3576  Sterimol/B3: 3.76703
  Sterimol/B4: 6.86973  Sterimol/L: 21.3837 
 
 Surface and Volume Properties
  Accessible surface: 660.448  Positive charged surface: 369.322  Negative charged surface: 291.126  Volume: 360.75
  Hydrophobic surface: 501.787  Hydrophilic surface: 158.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.