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ASINEX-ZINC01381572

 MMsINC code: MMs00253325
Type: Neutral
Formula: C18H21FN4O2S2
SMILES:   s1c(nnc1SCC(=O)N1C(CCCC1C)C)NC(=O)c1ccccc1F
InChI:   InChI=1/C18H21FN4O2S2/c1-11-6-5-7-12(2)23(11)15(24)10-26-18-22-21-17(27-18)20-16(25)13-8-3-4-9-14(13)19/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,20,21,25)/t11-,12+

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Potential Energy
Epot(MMFF94)=232.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.68635  SlogP: 3.8111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239756  Sterimol/B1: 2.64115  Sterimol/B2: 3.20175  Sterimol/B3: 3.47075
  Sterimol/B4: 6.55313  Sterimol/L: 20.4577 
 
 Surface and Volume Properties
  Accessible surface: 646.85  Positive charged surface: 356.619  Negative charged surface: 290.232  Volume: 357.375
  Hydrophobic surface: 471.372  Hydrophilic surface: 175.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.