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CHEMDIV-ZINC06737116

 MMsINC code: MMs01005254
Type: Ionized
Formula: C17H28N3O3S+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)C(=O)N(CC)CC)C
InChI:   InChI=1/C17H27N3O3S/c1-4-19(5-2)17(22)16(21)18-13(3)15(14-7-6-12-24-14)20-8-10-23-11-9-20/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,18,21)/p+1/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.495 g/mol  logS: -2.55087  SlogP: 0.1729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151031  Sterimol/B1: 2.30229  Sterimol/B2: 3.54925  Sterimol/B3: 6.49553
  Sterimol/B4: 7.05017  Sterimol/L: 15.9701 
 
 Surface and Volume Properties
  Accessible surface: 605.7  Positive charged surface: 440.542  Negative charged surface: 165.158  Volume: 355.125
  Hydrophobic surface: 484.842  Hydrophilic surface: 120.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01005253
CHEMDIV-ZINC06737116