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IFLAB-ZINC02697143

 MMsINC code: MMs01995243
Type: Neutral
Formula: C8H13N3O2S
SMILES:   S(=O)(=O)(Nc1ccc(N)cc1)N(C)C
InChI:   InChI=1/C8H13N3O2S/c1-11(2)14(12,13)10-8-5-3-7(9)4-6-8/h3-6,10H,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=5.79968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.277 g/mol  logS: -0.71661  SlogP: 0.4871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202872  Sterimol/B1: 2.2291  Sterimol/B2: 2.77147  Sterimol/B3: 4.59448
  Sterimol/B4: 5.59676  Sterimol/L: 11.8339 
 
 Surface and Volume Properties
  Accessible surface: 391.847  Positive charged surface: 278.242  Negative charged surface: 113.605  Volume: 192.375
  Hydrophobic surface: 251.062  Hydrophilic surface: 140.785
 
 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.