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ASINEX-ZINC00415867

 MMsINC code: MMs00131265
Type: Neutral
Formula: C17H20FN3O2S
SMILES:   S(CC(=O)NC1CCCCC1C)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C17H20FN3O2S/c1-11-4-2-3-5-14(11)19-15(22)10-24-17-21-20-16(23-17)12-6-8-13(18)9-7-12/h6-9,11,14H,2-5,10H2,1H3,(H,19,22)/t11-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.43 g/mol  logS: -7.11551  SlogP: 3.6627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250169  Sterimol/B1: 2.33051  Sterimol/B2: 2.51198  Sterimol/B3: 4.26528
  Sterimol/B4: 6.15347  Sterimol/L: 21.0064 
 
 Surface and Volume Properties
  Accessible surface: 614.246  Positive charged surface: 359.841  Negative charged surface: 254.405  Volume: 318.375
  Hydrophobic surface: 448.814  Hydrophilic surface: 165.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.