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IFLAB-ZINC04359488

 MMsINC code: MMs02047507
Type: Neutral
Formula: C21H22FN3O3S
SMILES:   s1c2c(nc1N(C(=O)c1ccccc1F)CCN(CC)CC)cc1OCOc1c2
InChI:   InChI=1/C21H22FN3O3S/c1-3-24(4-2)9-10-25(20(26)14-7-5-6-8-15(14)22)21-23-16-11-17-18(28-13-27-17)12-19(16)29-21/h5-8,11-12H,3-4,9-10,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=108.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -5.33812  SlogP: 4.1527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632341  Sterimol/B1: 2.35082  Sterimol/B2: 3.43272  Sterimol/B3: 3.92112
  Sterimol/B4: 9.07501  Sterimol/L: 17.4211 
 
 Surface and Volume Properties
  Accessible surface: 648.462  Positive charged surface: 408.042  Negative charged surface: 240.42  Volume: 378.375
  Hydrophobic surface: 503.53  Hydrophilic surface: 144.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02047508
IFLAB-ZINC04359488