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COMGENEX-ZINC00961678

 MMsINC code: MMs01128083
Type: Neutral
Formula: C16H18FN3O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1ccccc1F)C(OC)=O
InChI:   InChI=1/C16H18FN3O3S/c1-10(2)20(8-14-18-13(9-24-14)15(21)23-3)16(22)19-12-7-5-4-6-11(12)17/h4-7,9-10H,8H2,1-3H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -3.2756  SlogP: 3.7777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843359  Sterimol/B1: 2.13116  Sterimol/B2: 2.77194  Sterimol/B3: 4.973
  Sterimol/B4: 9.56322  Sterimol/L: 14.1553 
 
 Surface and Volume Properties
  Accessible surface: 580.689  Positive charged surface: 353.815  Negative charged surface: 226.875  Volume: 314.625
  Hydrophobic surface: 470.809  Hydrophilic surface: 109.88
 
 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.