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CHEMDIV-ZINC04911653

 MMsINC code: MMs00964957
Type: Neutral
Formula: C24H23N3OS
SMILES:   s1cccc1CNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C24H23N3OS/c1-16(2)17-9-11-18(12-10-17)26-23-14-21(20-7-3-4-8-22(20)27-23)24(28)25-15-19-6-5-13-29-19/h3-14,16H,15H2,1-2H3,(H,25,28)(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -7.13006  SlogP: 6.3597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307168  Sterimol/B1: 2.48191  Sterimol/B2: 4.19021  Sterimol/B3: 4.6843
  Sterimol/B4: 9.43939  Sterimol/L: 18.6396 
 
 Surface and Volume Properties
  Accessible surface: 701.432  Positive charged surface: 395.611  Negative charged surface: 300.406  Volume: 393.875
  Hydrophobic surface: 586.427  Hydrophilic surface: 115.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.