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ENAMINE-ZINC03334071

 MMsINC code: MMs01378620
Type: Neutral
Formula: C19H23FN2O3S2
SMILES:   S(=O)(=O)(NC(CCSC)C(=O)NC(C)c1ccccc1)c1ccccc1F
InChI:   InChI=1/C19H23FN2O3S2/c1-14(15-8-4-3-5-9-15)21-19(23)17(12-13-26-2)22-27(24,25)18-11-7-6-10-16(18)20/h3-11,14,17,22H,12-13H2,1-2H3,(H,21,23)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.534 g/mol  logS: -4.97917  SlogP: 3.1986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183305  Sterimol/B1: 3.17857  Sterimol/B2: 4.56049  Sterimol/B3: 6.55853
  Sterimol/B4: 6.57468  Sterimol/L: 15.7551 
 
 Surface and Volume Properties
  Accessible surface: 656.137  Positive charged surface: 336.421  Negative charged surface: 319.716  Volume: 368.5
  Hydrophobic surface: 499.893  Hydrophilic surface: 156.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.