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PUBCHEM-ZINC02014981

 MMsINC code: MMs02851435
Type: Neutral
Formula: C19H23NO3S
SMILES:   S1(=O)(=O)c2c(cccc2)C(O)c2c(cccc2)C1CCCN(C)C
InChI:   InChI=1/C19H23NO3S/c1-20(2)13-7-12-17-14-8-3-4-9-15(14)19(21)16-10-5-6-11-18(16)24(17,22)23/h3-6,8-11,17,19,21H,7,12-13H2,1-2H3/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.463 g/mol  logS: -3.48832  SlogP: 3.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206022  Sterimol/B1: 4.15358  Sterimol/B2: 4.51167  Sterimol/B3: 4.63431
  Sterimol/B4: 6.96237  Sterimol/L: 13.9949 
 
 Surface and Volume Properties
  Accessible surface: 558.694  Positive charged surface: 367.711  Negative charged surface: 190.983  Volume: 328.5
  Hydrophobic surface: 471.561  Hydrophilic surface: 87.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02851436
PUBCHEM-ZINC02014981