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COMGENEX-ZINC04874824

 MMsINC code: MMs01164866
Type: Neutral
Formula: C19H25FN4O3S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1ccccc1F)C(=O)NCC(C)C
InChI:   InChI=1/C19H25FN4O3S/c1-13(2)10-21-18(25)16-12-28-17(22-16)11-24(8-9-27-3)19(26)23-15-7-5-4-6-14(15)20/h4-7,12-13H,8-11H2,1-3H3,(H,21,25)(H,23,26)

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Potential Energy
Epot(MMFF94)=59.2366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -3.25897  SlogP: 3.6149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925218  Sterimol/B1: 2.05986  Sterimol/B2: 6.00316  Sterimol/B3: 6.81028
  Sterimol/B4: 6.93386  Sterimol/L: 17.1393 
 
 Surface and Volume Properties
  Accessible surface: 710.758  Positive charged surface: 471.045  Negative charged surface: 239.713  Volume: 379.625
  Hydrophobic surface: 600.304  Hydrophilic surface: 110.454
 
 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.