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IBS-ZINC02272427

 MMsINC code: MMs01820625
Type: Ionized
Formula: C18H27N2O5S+
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)C[NH+]1CCOCC1
InChI:   InChI=1/C18H26N2O5S/c1-4-24-17(22)15-12-9-18(2,3)25-11-13(12)26-16(15)19-14(21)10-20-5-7-23-8-6-20/h4-11H2,1-3H3,(H,19,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.489 g/mol  logS: -3.53331  SlogP: 0.89607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546584  Sterimol/B1: 2.56853  Sterimol/B2: 2.98969  Sterimol/B3: 4.46657
  Sterimol/B4: 9.56672  Sterimol/L: 17.9022 
 
 Surface and Volume Properties
  Accessible surface: 650.92  Positive charged surface: 499.134  Negative charged surface: 151.786  Volume: 359
  Hydrophobic surface: 491.833  Hydrophilic surface: 159.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01820624
IBS-ZINC02272427