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PUBCHEM-ZINC06260382

 MMsINC code: MMs03644874
Type: Ionized
Formula: C19H21O5S-
SMILES:   S(CC(O)C(C(O)c1ccc(cc1)CO)C)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C19H22O5S/c1-12(18(22)14-4-2-13(10-20)3-5-14)17(21)11-25-16-8-6-15(7-9-16)19(23)24/h2-9,12,17-18,20-22H,10-11H2,1H3,(H,23,24)/p-1/t12-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.438 g/mol  logS: -4.17351  SlogP: 1.727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473535  Sterimol/B1: 2.20914  Sterimol/B2: 4.22559  Sterimol/B3: 4.87987
  Sterimol/B4: 5.07525  Sterimol/L: 19.9081 
 
 Surface and Volume Properties
  Accessible surface: 629.05  Positive charged surface: 355.344  Negative charged surface: 273.706  Volume: 341.875
  Hydrophobic surface: 368.736  Hydrophilic surface: 260.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03644873
PUBCHEM-ZINC06260382