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APOLLO-ZINC00125665

 MMsINC code: MMs00043144
Type: Ionized
Formula: C9H9O2S2-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -3.69777  SlogP: 1.78492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069452  Sterimol/B1: 2.34988  Sterimol/B2: 3.72383  Sterimol/B3: 3.84923
  Sterimol/B4: 6.06832  Sterimol/L: 11.4905 
 
 Surface and Volume Properties
  Accessible surface: 392.985  Positive charged surface: 169.999  Negative charged surface: 222.986  Volume: 190.75
  Hydrophobic surface: 242.134  Hydrophilic surface: 150.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00043143
APOLLO-ZINC00125665