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APOLLO-ZINC00125665

 MMsINC code: MMs00043143
Type: Neutral
Formula: C9H10O2S2
SMILES:   s1c(C(O)=O)c(C)c(C=C)c1SC
InChI:   InChI=1/C9H10O2S2/c1-4-6-5(2)7(8(10)11)13-9(6)12-3/h4H,1H2,2-3H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.309 g/mol  logS: -3.43732  SlogP: 3.11962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502973  Sterimol/B1: 2.51295  Sterimol/B2: 2.84675  Sterimol/B3: 3.72897
  Sterimol/B4: 6.10168  Sterimol/L: 11.2055 
 
 Surface and Volume Properties
  Accessible surface: 395.159  Positive charged surface: 202.164  Negative charged surface: 192.995  Volume: 191.75
  Hydrophobic surface: 244.594  Hydrophilic surface: 150.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00043144
APOLLO-ZINC00125665