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PUBCHEM-ZINC04421838

 MMsINC code: MMs03120745
Type: Neutral
Formula: C15H26N4O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCCC)CCN(C)C)C
InChI:   InChI=1/C15H26N4O2S/c1-5-6-7-14(21)19(9-8-18(3)4)10-13(20)17-15-16-12(2)11-22-15/h11H,5-10H2,1-4H3,(H,16,17,20)

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Potential Energy
Epot(MMFF94)=57.1052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.465 g/mol  logS: -2.57577  SlogP: 1.97042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671439  Sterimol/B1: 2.22166  Sterimol/B2: 3.72144  Sterimol/B3: 3.7767
  Sterimol/B4: 10.7296  Sterimol/L: 17.0079 
 
 Surface and Volume Properties
  Accessible surface: 626.381  Positive charged surface: 463.434  Negative charged surface: 162.947  Volume: 325.75
  Hydrophobic surface: 504.557  Hydrophilic surface: 121.824
 
 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


MMs03120746
PUBCHEM-ZINC04421838