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CHEMDIV-ZINC04960063

 MMsINC code: MMs00973906
Type: Neutral
Formula: C19H30N4O3S
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NC(=O)C(=O)N1CCOCC1)C
InChI:   InChI=1/C19H30N4O3S/c1-3-21-6-8-22(9-7-21)17(16-5-4-14-27-16)15(2)20-18(24)19(25)23-10-12-26-13-11-23/h4-5,14-15,17H,3,6-13H2,1-2H3,(H,20,24)/t15-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=147.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.54 g/mol  logS: -2.29478  SlogP: 0.8857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558866  Sterimol/B1: 2.35289  Sterimol/B2: 2.87721  Sterimol/B3: 4.5581
  Sterimol/B4: 9.92449  Sterimol/L: 18.4502 
 
 Surface and Volume Properties
  Accessible surface: 654.968  Positive charged surface: 494.941  Negative charged surface: 160.027  Volume: 377.875
  Hydrophobic surface: 545.583  Hydrophilic surface: 109.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00973907
CHEMDIV-ZINC04960063