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CHEMDIV-ZINC07006234

 MMsINC code: MMs01071344
Type: Ionized
Formula: C16H28N3O4S2+
SMILES:   s1cc(S(=O)(=O)N2CCC([NH+](CCCOCC)C)CC2)cc1C(=O)N
InChI:   InChI=1/C16H27N3O4S2/c1-3-23-10-4-7-18(2)13-5-8-19(9-6-13)25(21,22)14-11-15(16(17)20)24-12-14/h11-13H,3-10H2,1-2H3,(H2,17,20)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.549 g/mol  logS: -2.45473  SlogP: -0.0586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591663  Sterimol/B1: 4.18863  Sterimol/B2: 4.23525  Sterimol/B3: 4.35205
  Sterimol/B4: 6.33042  Sterimol/L: 19.5041 
 
 Surface and Volume Properties
  Accessible surface: 663.512  Positive charged surface: 456.485  Negative charged surface: 207.027  Volume: 360
  Hydrophobic surface: 434.359  Hydrophilic surface: 229.153
 
 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:


MMs01071343
CHEMDIV-ZINC07006234