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CHEMDIV-ZINC05108753

 MMsINC code: MMs00989801
Type: Neutral
Formula: C18H15FN4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NCc2ccc(F)cc2)cc1
InChI:   InChI=1/C18H15FN4O2S/c1-11-21-22(10-17(24)20-9-12-2-4-13(19)5-3-12)18(25)15-8-16-14(23(11)15)6-7-26-16/h2-8H,9-10H2,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.408 g/mol  logS: -4.37005  SlogP: 3.062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278845  Sterimol/B1: 2.28688  Sterimol/B2: 3.1676  Sterimol/B3: 3.3186
  Sterimol/B4: 7.25485  Sterimol/L: 20.0319 
 
 Surface and Volume Properties
  Accessible surface: 610.629  Positive charged surface: 309.618  Negative charged surface: 301.011  Volume: 323.875
  Hydrophobic surface: 497.714  Hydrophilic surface: 112.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.