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APOLLO-ZINC00125794

 MMsINC code: MMs00043148
Type: Neutral
Formula: C10H10O2S2
SMILES:   s1c2scc(c2c(C)c1C(OC)=O)C
InChI:   InChI=1/C10H10O2S2/c1-5-4-13-10-7(5)6(2)8(14-10)9(11)12-3/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.32 g/mol  logS: -4.15915  SlogP: 3.36624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211967  Sterimol/B1: 2.37896  Sterimol/B2: 2.51137  Sterimol/B3: 2.5287
  Sterimol/B4: 6.1307  Sterimol/L: 13.0916 
 
 Surface and Volume Properties
  Accessible surface: 410.88  Positive charged surface: 211.283  Negative charged surface: 193.76  Volume: 200.75
  Hydrophobic surface: 375.662  Hydrophilic surface: 35.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.