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IBS-ZINC06758218

 MMsINC code: MMs01968735
Type: Ionized
Formula: C17H26N3O5S+
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OC)=O)c1NC(=O)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C17H25N3O5S/c1-17(2)8-10-11(9-25-17)26-15(12(10)16(23)24-5)19-14(22)13(21)18-6-7-20(3)4/h6-9H2,1-5H3,(H,18,21)(H,19,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.477 g/mol  logS: -3.08719  SlogP: -0.14843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376524  Sterimol/B1: 2.93782  Sterimol/B2: 3.94422  Sterimol/B3: 4.84468
  Sterimol/B4: 5.99906  Sterimol/L: 19.6892 
 
 Surface and Volume Properties
  Accessible surface: 664.378  Positive charged surface: 521.462  Negative charged surface: 142.916  Volume: 358.5
  Hydrophobic surface: 441.206  Hydrophilic surface: 223.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01968734
IBS-ZINC06758218