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CHEMDIV-ZINC07006233

 MMsINC code: MMs01071342
Type: Ionized
Formula: C17H30N3O4S2+
SMILES:   s1cc(S(=O)(=O)N2CCC([NH+](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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.576 g/mol  logS: -2.78194  SlogP: 0.3299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621687  Sterimol/B1: 2.68337  Sterimol/B2: 4.40879  Sterimol/B3: 5.88055
  Sterimol/B4: 6.43903  Sterimol/L: 19.2233 
 
 Surface and Volume Properties
  Accessible surface: 689.019  Positive charged surface: 466.643  Negative charged surface: 222.376  Volume: 378.5
  Hydrophobic surface: 446.475  Hydrophilic surface: 242.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01071341
CHEMDIV-ZINC07006233