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COMGENEX-ZINC00697732

 MMsINC code: MMs01125026
Type: Neutral
Formula: C20H25FN4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(F)cc1)C(C)C)CC(=O)NC(C)C
InChI:   InChI=1/C20H25FN4O3S/c1-12(2)22-17(26)9-16-11-29-20(23-16)24-18(27)10-25(13(3)4)19(28)14-5-7-15(21)8-6-14/h5-8,11-13H,9-10H2,1-4H3,(H,22,26)(H,23,24,27)

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Potential Energy
Epot(MMFF94)=270.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.85716  SlogP: 2.83857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400013  Sterimol/B1: 2.6739  Sterimol/B2: 4.45056  Sterimol/B3: 4.90223
  Sterimol/B4: 5.69981  Sterimol/L: 21.4839 
 
 Surface and Volume Properties
  Accessible surface: 699.863  Positive charged surface: 426.084  Negative charged surface: 273.779  Volume: 382.875
  Hydrophobic surface: 501.296  Hydrophilic surface: 198.567
 
 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.