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IBS-ZINC06757132

 MMsINC code: MMs01968350
Type: Ionized
Formula: C19H28N3O5S+
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C19H27N3O5S/c1-26-19(25)15-13-5-2-3-6-14(13)28-18(15)21-17(24)16(23)20-7-4-8-22-9-11-27-12-10-22/h2-12H2,1H3,(H,20,23)(H,21,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -3.56184  SlogP: -0.22666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480682  Sterimol/B1: 2.00475  Sterimol/B2: 3.28242  Sterimol/B3: 5.07875
  Sterimol/B4: 8.90893  Sterimol/L: 21.0168 
 
 Surface and Volume Properties
  Accessible surface: 707.495  Positive charged surface: 569.855  Negative charged surface: 137.64  Volume: 383.875
  Hydrophobic surface: 554.101  Hydrophilic surface: 153.394
 
 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:


MMs01968349
IBS-ZINC06757132