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PUBCHEM-ZINC06202109

 MMsINC code: MMs03609672
Type: Neutral
Formula: C20H24N2O3S
SMILES:   S(CC(NC(=O)C)C(=O)NC(C)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C20H24N2O3S/c1-14(16-7-5-4-6-8-16)21-20(24)19(22-15(2)23)13-26-18-11-9-17(25-3)10-12-18/h4-12,14,19H,13H2,1-3H3,(H,21,24)(H,22,23)/t14-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -4.90427  SlogP: 3.2649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101823  Sterimol/B1: 3.71088  Sterimol/B2: 3.88754  Sterimol/B3: 6.2806
  Sterimol/B4: 7.50485  Sterimol/L: 15.3475 
 
 Surface and Volume Properties
  Accessible surface: 682.331  Positive charged surface: 419.528  Negative charged surface: 262.803  Volume: 365.375
  Hydrophobic surface: 562.995  Hydrophilic surface: 119.336
 
 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.