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PUBCHEM-ZINC06274015

 MMsINC code: MMs03652713
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.941 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: 0.0761845  Sterimol/B1: 2.35641  Sterimol/B2: 4.80583  Sterimol/B3: 5.9426
  Sterimol/B4: 7.26762  Sterimol/L: 19.3484 
 
 Surface and Volume Properties
  Accessible surface: 712.456  Positive charged surface: 507.665  Negative charged surface: 204.791  Volume: 384.5
  Hydrophobic surface: 483.16  Hydrophilic surface: 229.296
 
 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.