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COMGENEX-ZINC04732025

 MMsINC code: MMs01155719
Type: Neutral
Formula: C12H19N3OS
SMILES:   s1cc(nc1NC(=O)CNC1CCCCC1)C
InChI:   InChI=1/C12H19N3OS/c1-9-8-17-12(14-9)15-11(16)7-13-10-5-3-2-4-6-10/h8,10,13H,2-7H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=37.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.37 g/mol  logS: -2.60981  SlogP: 2.31232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335292  Sterimol/B1: 2.89754  Sterimol/B2: 3.0394  Sterimol/B3: 3.46751
  Sterimol/B4: 4.14582  Sterimol/L: 17.1858 
 
 Surface and Volume Properties
  Accessible surface: 502.793  Positive charged surface: 348.393  Negative charged surface: 154.4  Volume: 246.625
  Hydrophobic surface: 411.141  Hydrophilic surface: 91.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01155720
COMGENEX-ZINC04732025