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CHEMDIV-ZINC06771958

MMsINC code: MMs01019551

Type: Neutral
Formula: C17H18FN3O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCOC)-c1ccccc1F)C
InChI:   InChI=1/C17H18FN3O2S/c1-21-17-12(15(20-21)11-6-3-4-7-13(11)18)10-14(24-17)16(22)19-8-5-9-23-2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.5213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.414 g/mol  logS: -5.31348  SlogP: 3.5664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00759386  Sterimol/B1: 1.969  Sterimol/B2: 2.44463  Sterimol/B3: 2.51636
  Sterimol/B4: 9.54696  Sterimol/L: 20.3007 
 
 Surface and Volume Properties
  Accessible surface: 617.167  Positive charged surface: 400.555  Negative charged surface: 211.028  Volume: 317
  Hydrophobic surface: 544.451  Hydrophilic surface: 72.716
 
 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.