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ENAMINE-ZINC03885969

 MMsINC code: MMs01527625
Type: Ionized
Formula: C19H25O4S-
SMILES:   S(CC(OC1CC(CCC1C(C)C)C)=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C19H26O4S/c1-12(2)14-9-8-13(3)10-16(14)23-18(20)11-24-17-7-5-4-6-15(17)19(21)22/h4-7,12-14,16H,8-11H2,1-3H3,(H,21,22)/p-1/t13-,14+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.471 g/mol  logS: -6.26287  SlogP: 3.1462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.284353  Sterimol/B1: 2.21947  Sterimol/B2: 4.60386  Sterimol/B3: 5.38025
  Sterimol/B4: 8.67718  Sterimol/L: 14.563 
 
 Surface and Volume Properties
  Accessible surface: 581.994  Positive charged surface: 345.935  Negative charged surface: 236.059  Volume: 343.375
  Hydrophobic surface: 394.037  Hydrophilic surface: 187.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01527624
ENAMINE-ZINC03885969