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PUBCHEM-ZINC05599700

 MMsINC code: MMs03319721
Type: Neutral
Formula: C17H17NO2S
SMILES:   S1c2c(cc(OCCN(C)C)cc2)C(=O)c2c1cccc2
InChI:   InChI=1/C17H17NO2S/c1-18(2)9-10-20-12-7-8-16-14(11-12)17(19)13-5-3-4-6-15(13)21-16/h3-8,11H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -4.01001  SlogP: 3.3226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297286  Sterimol/B1: 2.36697  Sterimol/B2: 4.44187  Sterimol/B3: 4.48989
  Sterimol/B4: 4.51962  Sterimol/L: 17.383 
 
 Surface and Volume Properties
  Accessible surface: 544.482  Positive charged surface: 364.624  Negative charged surface: 179.858  Volume: 289.5
  Hydrophobic surface: 468.359  Hydrophilic surface: 76.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03319722
PUBCHEM-ZINC05599700