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CHEMDIV-ZINC04675251

 MMsINC code: MMs00941395
Type: Neutral
Formula: C17H24N4OS
SMILES:   s1cc(nc1Nc1ccc(cc1)C)C(=O)NCCN(CC)CC
InChI:   InChI=1/C17H24N4OS/c1-4-21(5-2)11-10-18-16(22)15-12-23-17(20-15)19-14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,22)(H,19,20)

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Potential Energy
Epot(MMFF94)=69.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.472 g/mol  logS: -3.80185  SlogP: 3.26672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230554  Sterimol/B1: 2.38496  Sterimol/B2: 2.45282  Sterimol/B3: 4.45419
  Sterimol/B4: 7.31291  Sterimol/L: 20.1869 
 
 Surface and Volume Properties
  Accessible surface: 641.01  Positive charged surface: 423.679  Negative charged surface: 217.331  Volume: 333
  Hydrophobic surface: 502.59  Hydrophilic surface: 138.42
 
 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


MMs00941396
CHEMDIV-ZINC04675251