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ASINEX-ZINC00812747

 MMsINC code: MMs00176221
Type: Neutral
Formula: C21H16FN3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1OC)C2=O)-c1ccc(F)cc1
InChI:   InChI=1/C21H16FN3O3S/c1-28-17-5-3-2-4-16(17)24-18(26)10-25-12-23-20-19(21(25)27)15(11-29-20)13-6-8-14(22)9-7-13/h2-9,11-12H,10H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=96.2488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.441 g/mol  logS: -6.71492  SlogP: 4.3171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999307  Sterimol/B1: 3.24626  Sterimol/B2: 5.21112  Sterimol/B3: 5.43313
  Sterimol/B4: 5.79879  Sterimol/L: 16.2965 
 
 Surface and Volume Properties
  Accessible surface: 644.558  Positive charged surface: 372.914  Negative charged surface: 271.644  Volume: 358.75
  Hydrophobic surface: 548.918  Hydrophilic surface: 95.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.