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COMGENEX-ZINC00321989

 MMsINC code: MMs01122404
Type: Neutral
Formula: C12H21N3O3S2
SMILES:   s1cc(nc1CN(S(=O)(=O)C)C(C)C)C(=O)NC(C)C
InChI:   InChI=1/C12H21N3O3S2/c1-8(2)13-12(16)10-7-19-11(14-10)6-15(9(3)4)20(5,17)18/h7-9H,6H2,1-5H3,(H,13,16)

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Potential Energy
Epot(MMFF94)=31.6234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.45 g/mol  logS: -1.55182  SlogP: 1.7177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688071  Sterimol/B1: 3.02106  Sterimol/B2: 3.40536  Sterimol/B3: 3.7263
  Sterimol/B4: 7.0137  Sterimol/L: 15.7766 
 
 Surface and Volume Properties
  Accessible surface: 533.837  Positive charged surface: 316.075  Negative charged surface: 217.763  Volume: 289.5
  Hydrophobic surface: 366.02  Hydrophilic surface: 167.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.