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CHEMBRIDGE-ZINC04846022

 MMsINC code: MMs00802649
Type: Tautomer
Formula: C20H23N3O3S
SMILES:   s1cccc1/C(/O)=C\1/C(N(CCN(CC)CC)C(=O)C/1=O)c1cccnc1
InChI:   InChI=1/C20H23N3O3S/c1-3-22(4-2)10-11-23-17(14-7-5-9-21-13-14)16(19(25)20(23)26)18(24)15-8-6-12-27-15/h5-9,12-13,17,24H,3-4,10-11H2,1-2H3/b18-16-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -2.96344  SlogP: 3.0021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113046  Sterimol/B1: 2.79131  Sterimol/B2: 4.1874  Sterimol/B3: 4.54808
  Sterimol/B4: 8.18532  Sterimol/L: 15.4054 
 
 Surface and Volume Properties
  Accessible surface: 593.639  Positive charged surface: 377.976  Negative charged surface: 215.663  Volume: 363.25
  Hydrophobic surface: 422.777  Hydrophilic surface: 170.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00802647
CHEMBRIDGE-ZINC04846022