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COMGENEX-ZINC04781255

 MMsINC code: MMs01160041
Type: Neutral
Formula: C17H28N4O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)NCCCC)C1CCCCC1)C
InChI:   InChI=1/C17H28N4O2S/c1-3-4-10-18-17(23)21(14-8-6-5-7-9-14)11-15(22)20-16-19-13(2)12-24-16/h12,14H,3-11H2,1-2H3,(H,18,23)(H,19,20,22)

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Potential Energy
Epot(MMFF94)=31.4203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.503 g/mol  logS: -3.79487  SlogP: 3.53442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10396  Sterimol/B1: 2.37685  Sterimol/B2: 3.63605  Sterimol/B3: 3.84203
  Sterimol/B4: 12.6325  Sterimol/L: 15.7274 
 
 Surface and Volume Properties
  Accessible surface: 655.14  Positive charged surface: 474.215  Negative charged surface: 180.926  Volume: 348.75
  Hydrophobic surface: 547.827  Hydrophilic surface: 107.313
 
 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: no related molecules available.