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IBS-ZINC02231067

 MMsINC code: MMs01810360
Type: Neutral
Formula: C20H22N4OS2
SMILES:   s1cccc1Cc1nnc(SCC(=O)Nc2cccc(C)c2C)n1CC=C
InChI:   InChI=1/C20H22N4OS2/c1-4-10-24-18(12-16-8-6-11-26-16)22-23-20(24)27-13-19(25)21-17-9-5-7-14(2)15(17)3/h4-9,11H,1,10,12-13H2,2-3H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.555 g/mol  logS: -6.069  SlogP: 4.73041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614233  Sterimol/B1: 3.39457  Sterimol/B2: 4.79185  Sterimol/B3: 4.89467
  Sterimol/B4: 6.11999  Sterimol/L: 19.638 
 
 Surface and Volume Properties
  Accessible surface: 678.203  Positive charged surface: 362.739  Negative charged surface: 315.464  Volume: 377.875
  Hydrophobic surface: 517.114  Hydrophilic surface: 161.089
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.