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COMGENEX-ZINC04380093

 MMsINC code: MMs01135334
Type: Neutral
Formula: C21H21FN4OS
SMILES:   s1nc(nc1N1CCCC1C(=O)Nc1ccc(cc1)C)Cc1ccc(F)cc1
InChI:   InChI=1/C21H21FN4OS/c1-14-4-10-17(11-5-14)23-20(27)18-3-2-12-26(18)21-24-19(25-28-21)13-15-6-8-16(22)9-7-15/h4-11,18H,2-3,12-13H2,1H3,(H,23,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=161.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -6.20296  SlogP: 4.18389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093618  Sterimol/B1: 2.31269  Sterimol/B2: 2.9795  Sterimol/B3: 5.28194
  Sterimol/B4: 10.3452  Sterimol/L: 16.9893 
 
 Surface and Volume Properties
  Accessible surface: 657.847  Positive charged surface: 430.805  Negative charged surface: 227.042  Volume: 365.75
  Hydrophobic surface: 605.687  Hydrophilic surface: 52.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.