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PUBCHEM-ZINC03742189

 MMsINC code: MMs03067173
Type: Neutral
Formula: C19H19NO2S
SMILES:   S(C)c1ccc(cc1)-c1[nH]c2c(ccc(C)c2C)c1CC(O)=O
InChI:   InChI=1/C19H19NO2S/c1-11-4-9-15-16(10-17(21)22)19(20-18(15)12(11)2)13-5-7-14(23-3)8-6-13/h4-9,20H,10H2,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.432 g/mol  logS: -5.75662  SlogP: 4.80071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600253  Sterimol/B1: 2.95125  Sterimol/B2: 3.87011  Sterimol/B3: 4.09399
  Sterimol/B4: 6.326  Sterimol/L: 17.2991 
 
 Surface and Volume Properties
  Accessible surface: 570.49  Positive charged surface: 314.432  Negative charged surface: 252.704  Volume: 315.875
  Hydrophobic surface: 428.647  Hydrophilic surface: 141.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03067174
PUBCHEM-ZINC03742189