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CHEMBRIDGE-ZINC04846022

 MMsINC code: MMs00802648
Type: Tautomer
Formula: C20H23N3O3S
SMILES:   s1cccc1C(=O)C1C(N(CCN(CC)CC)C(=O)C1=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/h5-9,12-13,16-17H,3-4,10-11H2,1-2H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -2.86178  SlogP: 2.5319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1524  Sterimol/B1: 2.23244  Sterimol/B2: 3.60917  Sterimol/B3: 5.77613
  Sterimol/B4: 7.38054  Sterimol/L: 15.0114 
 
 Surface and Volume Properties
  Accessible surface: 596.413  Positive charged surface: 365.476  Negative charged surface: 230.937  Volume: 362.5
  Hydrophobic surface: 437.166  Hydrophilic surface: 159.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00802647
CHEMBRIDGE-ZINC04846022