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ASINEX-ZINC01328253

 MMsINC code: MMs00236115
Type: Neutral
Formula: C18H21FN2O3S
SMILES:   S1CC(CC1=O)C(=O)N(CC(=O)NC1CCCC1)c1cc(F)ccc1
InChI:   InChI=1/C18H21FN2O3S/c19-13-4-3-7-15(9-13)21(18(24)12-8-17(23)25-11-12)10-16(22)20-14-5-1-2-6-14/h3-4,7,9,12,14H,1-2,5-6,8,10-11H2,(H,20,22)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.441 g/mol  logS: -4.07088  SlogP: 2.4972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110626  Sterimol/B1: 2.45562  Sterimol/B2: 3.57319  Sterimol/B3: 3.90469
  Sterimol/B4: 10.8421  Sterimol/L: 14.4859 
 
 Surface and Volume Properties
  Accessible surface: 591.686  Positive charged surface: 337.293  Negative charged surface: 254.393  Volume: 328.375
  Hydrophobic surface: 444.212  Hydrophilic surface: 147.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.