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ASINEX-ZINC04885186

 MMsINC code: MMs00393933
Type: Neutral
Formula: C19H23FN2O4S
SMILES:   S(CCC1(NC(C2C1C(=O)N(CC)C2=O)c1ccc(F)cc1)C(OC)=O)C
InChI:   InChI=1/C19H23FN2O4S/c1-4-22-16(23)13-14(17(22)24)19(9-10-27-3,18(25)26-2)21-15(13)11-5-7-12(20)8-6-11/h5-8,13-15,21H,4,9-10H2,1-3H3/t13-,14-,15+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.467 g/mol  logS: -3.61392  SlogP: 1.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34827  Sterimol/B1: 2.52539  Sterimol/B2: 4.94369  Sterimol/B3: 4.9505
  Sterimol/B4: 10.2851  Sterimol/L: 14.3005 
 
 Surface and Volume Properties
  Accessible surface: 617.127  Positive charged surface: 375.853  Negative charged surface: 241.273  Volume: 354
  Hydrophobic surface: 474.203  Hydrophilic surface: 142.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.