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PUBCHEM-ZINC00819632

 MMsINC code: MMs02738698
Type: Neutral
Formula: C18H22N4O4S
SMILES:   S1(=O)(=O)NC(CC(N1C)C(=O)NCc1cccnc1)c1ccc(OC)cc1
InChI:   InChI=1/C18H22N4O4S/c1-22-17(18(23)20-12-13-4-3-9-19-11-13)10-16(21-27(22,24)25)14-5-7-15(26-2)8-6-14/h3-9,11,16-17,21H,10,12H2,1-2H3,(H,20,23)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.464 g/mol  logS: -2.02309  SlogP: 1.3481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730466  Sterimol/B1: 2.62092  Sterimol/B2: 2.83437  Sterimol/B3: 4.9474
  Sterimol/B4: 9.55057  Sterimol/L: 17.8721 
 
 Surface and Volume Properties
  Accessible surface: 648.439  Positive charged surface: 445.501  Negative charged surface: 202.938  Volume: 349.625
  Hydrophobic surface: 500.495  Hydrophilic surface: 147.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.