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PUBCHEM-ZINC06274016

 MMsINC code: MMs03652714
Type: Neutral
Formula: C19H30N2O5S
SMILES:   S(CC(NC(=O)C)C(=O)NC(CO)(CO)CO)c1ccc(cc1)CCCC
InChI:   InChI=1/C19H30N2O5S/c1-3-4-5-15-6-8-16(9-7-15)27-10-17(20-14(2)25)18(26)21-19(11-22,12-23)13-24/h6-9,17,22-24H,3-5,10-13H2,1-2H3,(H,20,25)(H,21,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.524 g/mol  logS: -4.17074  SlogP: 0.45787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553385  Sterimol/B1: 3.30199  Sterimol/B2: 3.90915  Sterimol/B3: 3.99704
  Sterimol/B4: 8.87981  Sterimol/L: 18.8993 
 
 Surface and Volume Properties
  Accessible surface: 718.448  Positive charged surface: 507.746  Negative charged surface: 210.702  Volume: 383.875
  Hydrophobic surface: 483.498  Hydrophilic surface: 234.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.