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PUBCHEM-ZINC00746188

 MMsINC code: MMs02736517
Type: Neutral
Formula: C19H22N2O2S2
SMILES:   S1CC(N(C(=O)c2sccc2)C1CCC)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C19H22N2O2S2/c1-3-5-17-21(19(23)16-6-4-11-24-16)15(12-25-17)18(22)20-14-9-7-13(2)8-10-14/h4,6-11,15,17H,3,5,12H2,1-2H3,(H,20,22)/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.529 g/mol  logS: -5.76769  SlogP: 4.37902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812394  Sterimol/B1: 2.31437  Sterimol/B2: 4.13657  Sterimol/B3: 5.60721
  Sterimol/B4: 7.21591  Sterimol/L: 17.1407 
 
 Surface and Volume Properties
  Accessible surface: 612.567  Positive charged surface: 358.15  Negative charged surface: 254.417  Volume: 347
  Hydrophobic surface: 506.054  Hydrophilic surface: 106.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.