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ASINEX-ZINC01367700

 MMsINC code: MMs00249631
Type: Neutral
Formula: C19H18FN3OS
SMILES:   S(CC(=O)N(C)C)c1nc(nc2c1ccc(c2)C)-c1ccc(F)cc1
InChI:   InChI=1/C19H18FN3OS/c1-12-4-9-15-16(10-12)21-18(13-5-7-14(20)8-6-13)22-19(15)25-11-17(24)23(2)3/h4-10H,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.437 g/mol  logS: -6.98822  SlogP: 3.92462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104246  Sterimol/B1: 2.37908  Sterimol/B2: 2.51227  Sterimol/B3: 3.25251
  Sterimol/B4: 10.1809  Sterimol/L: 16.0204 
 
 Surface and Volume Properties
  Accessible surface: 608.424  Positive charged surface: 362.111  Negative charged surface: 235.692  Volume: 332.875
  Hydrophobic surface: 517.336  Hydrophilic surface: 91.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.