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PUBCHEM-ZINC03752434

 MMsINC code: MMs03070195
Type: Neutral
Formula: C19H19NO3S
SMILES:   S(C)c1ccc(cc1)-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O
InChI:   InChI=1/C19H19NO3S/c1-3-23-13-6-9-17-15(10-13)16(11-18(21)22)19(20-17)12-4-7-14(24-2)8-5-12/h4-10,20H,3,11H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.431 g/mol  logS: -5.49982  SlogP: 4.58257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462386  Sterimol/B1: 3.02672  Sterimol/B2: 4.34637  Sterimol/B3: 4.73783
  Sterimol/B4: 5.3939  Sterimol/L: 19.608 
 
 Surface and Volume Properties
  Accessible surface: 607.738  Positive charged surface: 350.676  Negative charged surface: 253.24  Volume: 324.25
  Hydrophobic surface: 425.574  Hydrophilic surface: 182.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03070196
PUBCHEM-ZINC03752434