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AURORAFEINCHEMIE-ZINC04294812

 MMsINC code: MMs00469328
Type: Ionized
Formula: C7H10NO2S2-
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)/p-1/t5-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.294 g/mol  logS: -2.15294  SlogP: -0.7255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250793  Sterimol/B1: 2.50537  Sterimol/B2: 3.13092  Sterimol/B3: 4.3199
  Sterimol/B4: 4.44182  Sterimol/L: 10.5605 
 
 Surface and Volume Properties
  Accessible surface: 356.676  Positive charged surface: 198.639  Negative charged surface: 158.037  Volume: 169.875
  Hydrophobic surface: 180.16  Hydrophilic surface: 176.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00469327
AURORAFEINCHEMIE-ZINC04294812