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PUBCHEM-ZINC02764944

 MMsINC code: MMs02919855
Type: Ionized
Formula: C19H26NO5S-
SMILES:   s1c2c(CCCCCCC2)c(C(OCC)=O)c1NC(=O)CCCC(=O)[O-]
InChI:   InChI=1/C19H27NO5S/c1-2-25-19(24)17-13-9-6-4-3-5-7-10-14(13)26-18(17)20-15(21)11-8-12-16(22)23/h2-12H2,1H3,(H,20,21)(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.485 g/mol  logS: -5.11729  SlogP: 2.83254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621829  Sterimol/B1: 2.57687  Sterimol/B2: 3.26366  Sterimol/B3: 4.13717
  Sterimol/B4: 10.2696  Sterimol/L: 18.1713 
 
 Surface and Volume Properties
  Accessible surface: 640.893  Positive charged surface: 440.6  Negative charged surface: 200.294  Volume: 362.625
  Hydrophobic surface: 462.74  Hydrophilic surface: 178.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs02919854
PUBCHEM-ZINC02764944