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CHEMDIV-ZINC04660805

 MMsINC code: MMs00940236
Type: Neutral
Formula: C19H27FN2O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(C(=O)NC2CCCC(C)C2C)c(F)cc1
InChI:   InChI=1/C19H27FN2O3S/c1-13-6-5-7-18(14(13)2)21-19(23)16-12-15(8-9-17(16)20)26(24,25)22-10-3-4-11-22/h8-9,12-14,18H,3-7,10-11H2,1-2H3,(H,21,23)/t13-,14+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.5 g/mol  logS: -4.48006  SlogP: 3.1647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690959  Sterimol/B1: 2.48128  Sterimol/B2: 3.45542  Sterimol/B3: 4.48802
  Sterimol/B4: 8.3605  Sterimol/L: 15.8358 
 
 Surface and Volume Properties
  Accessible surface: 625.147  Positive charged surface: 407.298  Negative charged surface: 217.848  Volume: 358.25
  Hydrophobic surface: 500.228  Hydrophilic surface: 124.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.