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CHEMDIV-ZINC06737115

 MMsINC code: MMs01005252
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.171 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: 0.123168  Sterimol/B1: 2.19808  Sterimol/B2: 5.6979  Sterimol/B3: 5.76719
  Sterimol/B4: 5.8583  Sterimol/L: 15.8176 
 
 Surface and Volume Properties
  Accessible surface: 603.641  Positive charged surface: 419.146  Negative charged surface: 184.494  Volume: 357.25
  Hydrophobic surface: 467.131  Hydrophilic surface: 136.51
 
 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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MMs01005251
CHEMDIV-ZINC06737115