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CHEMDIV-ZINC07006233

 MMsINC code: MMs01071341
Type: Neutral
Formula: C17H29N3O4S2
SMILES:   s1cc(S(=O)(=O)N2CCC(N(CCCOC(C)C)C)CC2)cc1C(=O)N
InChI:   InChI=1/C17H29N3O4S2/c1-13(2)24-10-4-7-19(3)14-5-8-20(9-6-14)26(22,23)15-11-16(17(18)21)25-12-15/h11-14H,4-10H2,1-3H3,(H2,18,21)

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Potential Energy
Epot(MMFF94)=38.6965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.568 g/mol  logS: -2.80633  SlogP: 1.747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420954  Sterimol/B1: 2.25113  Sterimol/B2: 4.11079  Sterimol/B3: 5.65697
  Sterimol/B4: 6.13476  Sterimol/L: 20.6814 
 
 Surface and Volume Properties
  Accessible surface: 686.128  Positive charged surface: 455.029  Negative charged surface: 231.099  Volume: 371.875
  Hydrophobic surface: 473.343  Hydrophilic surface: 212.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01071342
CHEMDIV-ZINC07006233