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PUBCHEM-ZINC06022514

 MMsINC code: MMs03497813
Type: Neutral
Formula: C19H21N3O4S
SMILES:   S(CC(NC(=O)C)C(=O)NCC(=O)N)c1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C19H21N3O4S/c1-13(23)22-17(19(25)21-11-18(20)24)12-27-16-9-7-15(8-10-16)26-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H2,20,24)(H,21,25)(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -4.82005  SlogP: 1.6772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113287  Sterimol/B1: 2.2629  Sterimol/B2: 2.71616  Sterimol/B3: 6.03187
  Sterimol/B4: 10.7092  Sterimol/L: 15.2354 
 
 Surface and Volume Properties
  Accessible surface: 681.4  Positive charged surface: 408.46  Negative charged surface: 272.94  Volume: 355.875
  Hydrophobic surface: 463.81  Hydrophilic surface: 217.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.