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CHEMDIV-ZINC05108911

 MMsINC code: MMs00989867
Type: Neutral
Formula: C19H17FN4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NCc2ccc(F)cc2)cc1
InChI:   InChI=1/C19H17FN4O2S/c1-2-17-22-23(11-18(25)21-10-12-3-5-13(20)6-4-12)19(26)15-9-16-14(24(15)17)7-8-27-16/h3-9H,2,10-11H2,1H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=80.8141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.435 g/mol  logS: -4.57182  SlogP: 3.4521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295228  Sterimol/B1: 2.42122  Sterimol/B2: 3.13359  Sterimol/B3: 3.42168
  Sterimol/B4: 8.42808  Sterimol/L: 20.0147 
 
 Surface and Volume Properties
  Accessible surface: 641.551  Positive charged surface: 341.612  Negative charged surface: 299.939  Volume: 341.75
  Hydrophobic surface: 513.077  Hydrophilic surface: 128.474
 
 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.