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COMGENEX-ZINC06777431

 MMsINC code: MMs01209790
Type: Ionized
Formula: C17H26N3O4S+
SMILES:   S1CC(=O)N(CC(=O)NCC[NH+](C)C)C1c1cc(OC)ccc1OC
InChI:   InChI=1/C17H25N3O4S/c1-19(2)8-7-18-15(21)10-20-16(22)11-25-17(20)13-9-12(23-3)5-6-14(13)24-4/h5-6,9,17H,7-8,10-11H2,1-4H3,(H,18,21)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.478 g/mol  logS: -2.5933  SlogP: -0.366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123476  Sterimol/B1: 4.75495  Sterimol/B2: 5.3796  Sterimol/B3: 5.61082
  Sterimol/B4: 6.27734  Sterimol/L: 17.4002 
 
 Surface and Volume Properties
  Accessible surface: 658.444  Positive charged surface: 523.68  Negative charged surface: 134.764  Volume: 357.125
  Hydrophobic surface: 479.432  Hydrophilic surface: 179.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01209789
COMGENEX-ZINC06777431