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PUBCHEM-ZINC05717589

 MMsINC code: MMs03357260
Type: Neutral
Formula: C18H26N2O4S
SMILES:   S(CCC(NC(=O)C)C(=O)NC(Cc1ccccc1)C(OCC)=O)C
InChI:   InChI=1/C18H26N2O4S/c1-4-24-18(23)16(12-14-8-6-5-7-9-14)20-17(22)15(10-11-25-3)19-13(2)21/h5-9,15-16H,4,10-12H2,1-3H3,(H,19,21)(H,20,22)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.482 g/mol  logS: -3.70144  SlogP: 1.53477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117119  Sterimol/B1: 3.41513  Sterimol/B2: 4.47583  Sterimol/B3: 4.76586
  Sterimol/B4: 8.55898  Sterimol/L: 17.3719 
 
 Surface and Volume Properties
  Accessible surface: 669.416  Positive charged surface: 425  Negative charged surface: 244.416  Volume: 359
  Hydrophobic surface: 521.979  Hydrophilic surface: 147.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.