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PUBCHEM-ZINC03418177

 MMsINC code: MMs03013553
Type: Neutral
Formula: C23H21N3OS
SMILES:   S\1c2c(N(C)/C/1=N\N=C\c1ccc(OCc3ccc(cc3)C)cc1)cccc2
InChI:   InChI=1/C23H21N3OS/c1-17-7-9-19(10-8-17)16-27-20-13-11-18(12-14-20)15-24-25-23-26(2)21-5-3-4-6-22(21)28-23/h3-15H,16H2,1-2H3/b24-15+,25-23+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -6.50558  SlogP: 5.77242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017676  Sterimol/B1: 3.61605  Sterimol/B2: 3.6182  Sterimol/B3: 3.98089
  Sterimol/B4: 7.13756  Sterimol/L: 22.3718 
 
 Surface and Volume Properties
  Accessible surface: 693.163  Positive charged surface: 397.962  Negative charged surface: 295.201  Volume: 381.5
  Hydrophobic surface: 590.678  Hydrophilic surface: 102.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.