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CHEMDIV-ZINC06810117

 MMsINC code: MMs01037794
Type: Ionized
Formula: C17H26N3O4S+
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)N1CC[NH2+]CC1
InChI:   InChI=1/C17H25N3O4S/c1-13-11-20(12-14(2)24-13)25(22,23)16-5-3-15(4-6-16)17(21)19-9-7-18-8-10-19/h3-6,13-14,18H,7-12H2,1-2H3/p+1/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.478 g/mol  logS: -2.17587  SlogP: -0.4963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735132  Sterimol/B1: 2.21929  Sterimol/B2: 4.13932  Sterimol/B3: 5.11303
  Sterimol/B4: 5.58678  Sterimol/L: 17.7701 
 
 Surface and Volume Properties
  Accessible surface: 612.016  Positive charged surface: 448.024  Negative charged surface: 163.992  Volume: 343.875
  Hydrophobic surface: 417.435  Hydrophilic surface: 194.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01037793
CHEMDIV-ZINC06810117