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PUBCHEM-ZINC04959431

 MMsINC code: MMs03186255
Type: Neutral
Formula: C18H21FN2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)c1cc(F)ccc1)C
InChI:   InChI=1/C18H21FN2O2S/c1-13(20-18(22)14-4-2-5-15(19)12-14)17(16-6-3-11-24-16)21-7-9-23-10-8-21/h2-6,11-13,17H,7-10H2,1H3,(H,20,22)/t13-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=89.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.442 g/mol  logS: -3.91714  SlogP: 3.1745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301693  Sterimol/B1: 2.17074  Sterimol/B2: 4.15186  Sterimol/B3: 6.99976
  Sterimol/B4: 7.472  Sterimol/L: 13.0946 
 
 Surface and Volume Properties
  Accessible surface: 560.58  Positive charged surface: 342.802  Negative charged surface: 217.778  Volume: 323.375
  Hydrophobic surface: 504.432  Hydrophilic surface: 56.148
 
 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


MMs03186256
PUBCHEM-ZINC04959431