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ASINEX-ZINC04848363

 MMsINC code: MMs00378747
Type: Neutral
Formula: C19H23FN4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)c1ccccc1F
InChI:   InChI=1/C19H23FN4O3S/c1-19(2,3)23-16(26)12-24(14-7-5-4-6-13(14)20)17(27)9-8-15(25)22-18-21-10-11-28-18/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,26)(H,21,22,25)

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Potential Energy
Epot(MMFF94)=99.8444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -4.1618  SlogP: 2.9488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755771  Sterimol/B1: 2.18001  Sterimol/B2: 3.21699  Sterimol/B3: 4.69513
  Sterimol/B4: 9.35425  Sterimol/L: 19.163 
 
 Surface and Volume Properties
  Accessible surface: 672.934  Positive charged surface: 427.439  Negative charged surface: 245.495  Volume: 369.375
  Hydrophobic surface: 495.276  Hydrophilic surface: 177.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.