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PUBCHEM-ZINC01844892

 MMsINC code: MMs02823452
Type: Neutral
Formula: C17H25NO2S
SMILES:   Sc1ccccc1C(OCCCN1C(CCCC1C)C)=O
InChI:   InChI=1/C17H25NO2S/c1-13-7-5-8-14(2)18(13)11-6-12-20-17(19)15-9-3-4-10-16(15)21/h3-4,9-10,13-14,21H,5-8,11-12H2,1-2H3/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.458 g/mol  logS: -4.29282  SlogP: 3.7851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112243  Sterimol/B1: 2.5467  Sterimol/B2: 2.62373  Sterimol/B3: 6.23162
  Sterimol/B4: 6.5376  Sterimol/L: 16.3242 
 
 Surface and Volume Properties
  Accessible surface: 582.325  Positive charged surface: 389.843  Negative charged surface: 192.482  Volume: 311.875
  Hydrophobic surface: 472.292  Hydrophilic surface: 110.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02823453
PUBCHEM-ZINC01844892