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CHEMBRIDGE-ZINC02655031

 MMsINC code: MMs00712868
Type: Ionized
Formula: C18H27N2O4S+
SMILES:   s1c(C(=O)C)c(C)c(C(OCC)=O)c1NC(=O)C[NH+]1CCC(CC1)C
InChI:   InChI=1/C18H26N2O4S/c1-5-24-18(23)15-12(3)16(13(4)21)25-17(15)19-14(22)10-20-8-6-11(2)7-9-20/h11H,5-10H2,1-4H3,(H,19,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.49 g/mol  logS: -4.02945  SlogP: 1.68912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481969  Sterimol/B1: 2.54725  Sterimol/B2: 2.78121  Sterimol/B3: 4.88049
  Sterimol/B4: 11.1346  Sterimol/L: 17.1117 
 
 Surface and Volume Properties
  Accessible surface: 651.564  Positive charged surface: 466.908  Negative charged surface: 184.656  Volume: 354.5
  Hydrophobic surface: 506  Hydrophilic surface: 145.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00712867
CHEMBRIDGE-ZINC02655031