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AURORAFEINCHEMIE-ZINC04294812

 MMsINC code: MMs00469327
Type: Neutral
Formula: C7H11NO2S2
SMILES:   S1CC(NC12CCSC2)C(O)=O
InChI:   InChI=1/C7H11NO2S2/c9-6(10)5-3-12-7(8-5)1-2-11-4-7/h5,8H,1-4H2,(H,9,10)/t5-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.302 g/mol  logS: -1.89249  SlogP: 0.6092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197205  Sterimol/B1: 2.85053  Sterimol/B2: 2.90445  Sterimol/B3: 4.27828
  Sterimol/B4: 4.54111  Sterimol/L: 11.2557 
 
 Surface and Volume Properties
  Accessible surface: 367.518  Positive charged surface: 227.578  Negative charged surface: 139.941  Volume: 174.25
  Hydrophobic surface: 180.771  Hydrophilic surface: 186.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00469328
AURORAFEINCHEMIE-ZINC04294812