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COMGENEX-ZINC00961611

 MMsINC code: MMs01128052
Type: Neutral
Formula: C19H22FN3O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1ccccc1F)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C19H22FN3O3S/c1-26-18(24)16-12-27-17(21-16)11-23(13-7-3-2-4-8-13)19(25)22-15-10-6-5-9-14(15)20/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.467 g/mol  logS: -4.09232  SlogP: 4.702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100786  Sterimol/B1: 3.57275  Sterimol/B2: 3.88033  Sterimol/B3: 4.14068
  Sterimol/B4: 10.0704  Sterimol/L: 15.0451 
 
 Surface and Volume Properties
  Accessible surface: 640.713  Positive charged surface: 412.865  Negative charged surface: 227.848  Volume: 352.5
  Hydrophobic surface: 562.278  Hydrophilic surface: 78.435
 
 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.