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NCID-ZINC01722696

 MMsINC code: MMs02347112
Type: Neutral
Formula: C8H11NO2S2
SMILES:   s1cccc1CSCC(N)C(O)=O
InChI:   InChI=1/C8H11NO2S2/c9-7(8(10)11)5-12-4-6-2-1-3-13-6/h1-3,7H,4-5,9H2,(H,10,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=39.2104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.313 g/mol  logS: -1.84419  SlogP: 1.6596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561382  Sterimol/B1: 2.4506  Sterimol/B2: 2.98881  Sterimol/B3: 3.9512
  Sterimol/B4: 4.0524  Sterimol/L: 13.8629 
 
 Surface and Volume Properties
  Accessible surface: 425.266  Positive charged surface: 234.206  Negative charged surface: 191.06  Volume: 192.25
  Hydrophobic surface: 246.497  Hydrophilic surface: 178.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.