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CHEMDIV-ZINC06743739

 MMsINC code: MMs01008415
Type: Neutral
Formula: C23H23N3OS
SMILES:   s1cccc1C1=NC(=Nc2cc(ccc2N1)C(C)C)c1ccc(OCC)cc1
InChI:   InChI=1/C23H23N3OS/c1-4-27-18-10-7-16(8-11-18)22-25-20-14-17(15(2)3)9-12-19(20)24-23(26-22)21-6-5-13-28-21/h5-15H,4H2,1-3H3,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -7.5666  SlogP: 6.2208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236684  Sterimol/B1: 2.64763  Sterimol/B2: 3.62328  Sterimol/B3: 3.62513
  Sterimol/B4: 11.9711  Sterimol/L: 17.0946 
 
 Surface and Volume Properties
  Accessible surface: 685.81  Positive charged surface: 398.963  Negative charged surface: 286.847  Volume: 386
  Hydrophobic surface: 584.233  Hydrophilic surface: 101.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.