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CHEMDIV-ZINC06749569

 MMsINC code: MMs01012285
Type: Neutral
Formula: C19H17FN4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NCc2cc(F)ccc2)cc1CC
InChI:   InChI=1/C19H17FN4O2S/c1-2-14-7-15-17(27-14)8-16-19(26)24(22-11-23(15)16)10-18(25)21-9-12-4-3-5-13(20)6-12/h3-8,11H,2,9-10H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.435 g/mol  logS: -4.77413  SlogP: 3.23427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327236  Sterimol/B1: 2.29039  Sterimol/B2: 2.79667  Sterimol/B3: 5.15539
  Sterimol/B4: 5.91245  Sterimol/L: 21.392 
 
 Surface and Volume Properties
  Accessible surface: 650.188  Positive charged surface: 372.314  Negative charged surface: 277.873  Volume: 340.25
  Hydrophobic surface: 491.393  Hydrophilic surface: 158.795
 
 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.