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CHEMDIV-ZINC06783229

 MMsINC code: MMs01022786
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1cccc1C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)Nc1nccc(c1)C
InChI:   InChI=1/C23H23N3O3S/c1-15-9-10-24-19(14-15)25-22(27)20-16-6-3-4-7-17(16)23(28)26(11-12-29-2)21(20)18-8-5-13-30-18/h3-10,13-14,20-21H,11-12H2,1-2H3,(H,24,25,27)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.72413  SlogP: 4.11282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237189  Sterimol/B1: 4.19105  Sterimol/B2: 5.77156  Sterimol/B3: 5.83106
  Sterimol/B4: 6.57823  Sterimol/L: 14.638 
 
 Surface and Volume Properties
  Accessible surface: 655.983  Positive charged surface: 440.031  Negative charged surface: 215.952  Volume: 393.75
  Hydrophobic surface: 594.219  Hydrophilic surface: 61.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.