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COMGENEX-ZINC00961772

 MMsINC code: MMs01128147
Type: Neutral
Formula: C18H21F2N3O3S
SMILES:   s1cc(nc1CN(CCC(C)C)C(=O)Nc1cc(F)c(F)cc1)C(OC)=O
InChI:   InChI=1/C18H21F2N3O3S/c1-11(2)6-7-23(9-16-22-15(10-27-16)17(24)26-3)18(25)21-12-4-5-13(19)14(20)8-12/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=60.3409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.446 g/mol  logS: -4.47558  SlogP: 4.5545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532645  Sterimol/B1: 2.21727  Sterimol/B2: 2.93427  Sterimol/B3: 4.40896
  Sterimol/B4: 11.276  Sterimol/L: 16.5266 
 
 Surface and Volume Properties
  Accessible surface: 661.131  Positive charged surface: 395.653  Negative charged surface: 265.478  Volume: 351.625
  Hydrophobic surface: 537.658  Hydrophilic surface: 123.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.