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CHEMDIV-ZINC06749510

 MMsINC code: MMs01012220
Type: Neutral
Formula: C18H15FN4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NCc2cc(F)ccc2)cc1C
InChI:   InChI=1/C18H15FN4O2S/c1-11-5-14-16(26-11)7-15-18(25)23(21-10-22(14)15)9-17(24)20-8-12-3-2-4-13(19)6-12/h2-7,10H,8-9H2,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.408 g/mol  logS: -4.57236  SlogP: 2.98032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256143  Sterimol/B1: 2.53678  Sterimol/B2: 3.22048  Sterimol/B3: 4.27903
  Sterimol/B4: 5.31602  Sterimol/L: 20.9541 
 
 Surface and Volume Properties
  Accessible surface: 620.596  Positive charged surface: 334.074  Negative charged surface: 286.523  Volume: 326.375
  Hydrophobic surface: 486.423  Hydrophilic surface: 134.173
 
 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.