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IFLAB-ZINC04077848

 MMsINC code: MMs02013437
Type: Neutral
Formula: C18H15FN4O2S2
SMILES:   s1c(nnc1SCC(=O)Nc1cc(ccc1)C)NC(=O)c1cc(F)ccc1
InChI:   InChI=1/C18H15FN4O2S2/c1-11-4-2-7-14(8-11)20-15(24)10-26-18-23-22-17(27-18)21-16(25)12-5-3-6-13(19)9-12/h2-9H,10H2,1H3,(H,20,24)(H,21,22,25)

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Potential Energy
Epot(MMFF94)=84.1138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.474 g/mol  logS: -7.68155  SlogP: 3.96872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00640257  Sterimol/B1: 2.27559  Sterimol/B2: 2.33064  Sterimol/B3: 3.33621
  Sterimol/B4: 6.1125  Sterimol/L: 23.2971 
 
 Surface and Volume Properties
  Accessible surface: 659.274  Positive charged surface: 320.915  Negative charged surface: 338.359  Volume: 347
  Hydrophobic surface: 489.058  Hydrophilic surface: 170.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.