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PUBCHEM-ZINC05431249

 MMsINC code: MMs03267959
Type: Ionized
Formula: C19H28N3O3S+
SMILES:   S1CC(N(C(=O)c2ccccc2)C1CC)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C19H27N3O3S/c1-2-17-22(19(24)15-6-4-3-5-7-15)16(14-26-17)18(23)20-8-9-21-10-12-25-13-11-21/h3-7,16-17H,2,8-14H2,1H3,(H,20,23)/p+1/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.517 g/mol  logS: -3.313  SlogP: 0.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113347  Sterimol/B1: 2.35068  Sterimol/B2: 3.60375  Sterimol/B3: 4.64778
  Sterimol/B4: 7.47802  Sterimol/L: 15.7592 
 
 Surface and Volume Properties
  Accessible surface: 625.265  Positive charged surface: 463.105  Negative charged surface: 162.16  Volume: 368.5
  Hydrophobic surface: 510.081  Hydrophilic surface: 115.184
 
 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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MMs03267958
PUBCHEM-ZINC05431249