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MAYBRIDGE-ZINC01023954

 MMsINC code: MMs02147919
Type: Tautomer
Formula: C9H9NOS2
SMILES:   s1cccc1C(=O)\C=C\1/SCCN/1
InChI:   InChI=1/C9H9NOS2/c11-7(8-2-1-4-12-8)6-9-10-3-5-13-9/h1-2,4,6,10H,3,5H2/b9-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.309 g/mol  logS: -3.03145  SlogP: 2.1086  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0122269  Sterimol/B1: 2.37516  Sterimol/B2: 2.38688  Sterimol/B3: 3.25054
  Sterimol/B4: 4.09728  Sterimol/L: 12.8069 
 
 Surface and Volume Properties
  Accessible surface: 393.098  Positive charged surface: 216.53  Negative charged surface: 176.568  Volume: 188.5
  Hydrophobic surface: 285.285  Hydrophilic surface: 107.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02147918
MAYBRIDGE-ZINC01023954