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COMGENEX-ZINC06223972

 MMsINC code: MMs01175944
Type: Neutral
Formula: C12H19N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(CC)C)C(=O)COC
InChI:   InChI=1/C12H19N3O3S/c1-4-9(2)15(11(17)8-18-3)7-10(16)14-12-13-5-6-19-12/h5-6,9H,4,7-8H2,1-3H3,(H,13,14,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=74.7411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.368 g/mol  logS: -2.12375  SlogP: 1.3551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157825  Sterimol/B1: 2.25564  Sterimol/B2: 4.91442  Sterimol/B3: 5.02016
  Sterimol/B4: 6.10795  Sterimol/L: 15.3818 
 
 Surface and Volume Properties
  Accessible surface: 511.563  Positive charged surface: 362.289  Negative charged surface: 149.274  Volume: 268.5
  Hydrophobic surface: 374.582  Hydrophilic surface: 136.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.