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CHEMDIV-ZINC06749428

 MMsINC code: MMs01012128
Type: Neutral
Formula: C20H19FN4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NCc2ccc(F)cc2)cc1C
InChI:   InChI=1/C20H19FN4O2S/c1-3-18-23-24(11-19(26)22-10-13-4-6-14(21)7-5-13)20(27)16-9-17-15(25(16)18)8-12(2)28-17/h4-9H,3,10-11H2,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -4.88521  SlogP: 3.76052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285071  Sterimol/B1: 2.42288  Sterimol/B2: 3.06124  Sterimol/B3: 3.85669
  Sterimol/B4: 8.42366  Sterimol/L: 21.1983 
 
 Surface and Volume Properties
  Accessible surface: 667.21  Positive charged surface: 371.024  Negative charged surface: 296.186  Volume: 358.875
  Hydrophobic surface: 540.521  Hydrophilic surface: 126.689
 
 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.