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CHEMBLOCK-ZINC04352784

 MMsINC code: MMs00548594
Type: Neutral
Formula: C9H12N2O2S
SMILES:   S(=O)(=O)(NC1CC1)c1cc(N)ccc1
InChI:   InChI=1/C9H12N2O2S/c10-7-2-1-3-9(6-7)14(12,13)11-8-4-5-8/h1-3,6,8,11H,4-5,10H2

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Potential Energy
Epot(MMFF94)=20.6345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -1.49612  SlogP: 0.7095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176325  Sterimol/B1: 2.55886  Sterimol/B2: 4.02307  Sterimol/B3: 4.02445
  Sterimol/B4: 5.94619  Sterimol/L: 11.8386 
 
 Surface and Volume Properties
  Accessible surface: 407.291  Positive charged surface: 231.474  Negative charged surface: 175.817  Volume: 190.375
  Hydrophobic surface: 220.81  Hydrophilic surface: 186.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.