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MAYBRIDGE-ZINC02160627

 MMsINC code: MMs02159222
Type: Neutral
Formula: C13H16O4S2
SMILES:   S(C(SCC(O)=O)(C)c1ccc(cc1)C)CC(O)=O
InChI:   InChI=1/C13H16O4S2/c1-9-3-5-10(6-4-9)13(2,18-7-11(14)15)19-8-12(16)17/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.399 g/mol  logS: -4.19097  SlogP: 3.11482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155793  Sterimol/B1: 3.10093  Sterimol/B2: 3.64625  Sterimol/B3: 5.06124
  Sterimol/B4: 6.92357  Sterimol/L: 14.518 
 
 Surface and Volume Properties
  Accessible surface: 516.924  Positive charged surface: 293.082  Negative charged surface: 223.841  Volume: 270.375
  Hydrophobic surface: 268.383  Hydrophilic surface: 248.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02159223
MAYBRIDGE-ZINC02160627