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PUBCHEM-ZINC02018975

 MMsINC code: MMs02854590
Type: Neutral
Formula: C15H23NO2S
SMILES:   S=C(OCCCN(C)C)c1ccc(OCCC)cc1
InChI:   InChI=1/C15H23NO2S/c1-4-11-17-14-8-6-13(7-9-14)15(19)18-12-5-10-16(2)3/h6-9H,4-5,10-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.42 g/mol  logS: -3.69891  SlogP: 3.1192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253773  Sterimol/B1: 2.28099  Sterimol/B2: 2.89284  Sterimol/B3: 3.60014
  Sterimol/B4: 7.56793  Sterimol/L: 19.4138 
 
 Surface and Volume Properties
  Accessible surface: 595.227  Positive charged surface: 433.255  Negative charged surface: 161.972  Volume: 293.125
  Hydrophobic surface: 499.23  Hydrophilic surface: 95.997
 
 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


MMs02854591
PUBCHEM-ZINC02018975