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IBS-ZINC04823557

 MMsINC code: MMs01898939
Type: Ionized
Formula: C19H29N2O4S+
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)C[NH+]1CCCCC1
InChI:   InChI=1/C19H28N2O4S/c1-4-24-18(23)16-13-10-19(2,3)25-12-14(13)26-17(16)20-15(22)11-21-8-6-5-7-9-21/h4-12H2,1-3H3,(H,20,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.517 g/mol  logS: -3.99598  SlogP: 2.04977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522366  Sterimol/B1: 2.56893  Sterimol/B2: 2.93986  Sterimol/B3: 4.5916
  Sterimol/B4: 9.56409  Sterimol/L: 18.181 
 
 Surface and Volume Properties
  Accessible surface: 666.762  Positive charged surface: 506.515  Negative charged surface: 160.247  Volume: 371.375
  Hydrophobic surface: 520.589  Hydrophilic surface: 146.173
 
 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:


MMs01898938
IBS-ZINC04823557