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PUBCHEM-ZINC04600594

 MMsINC code: MMs03140434
Type: Neutral
Formula: C21H18N4OS2
SMILES:   s1c(-c2ccccc2)c(nc1NC(=O)CSc1[nH]cc(n1)-c1ccccc1)C
InChI:   InChI=1/C21H18N4OS2/c1-14-19(16-10-6-3-7-11-16)28-21(23-14)25-18(26)13-27-20-22-12-17(24-20)15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H,22,24)(H,23,25,26)

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Potential Energy
Epot(MMFF94)=74.2852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -8.18379  SlogP: 5.23942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00895257  Sterimol/B1: 2.70421  Sterimol/B2: 2.97561  Sterimol/B3: 3.22961
  Sterimol/B4: 7.34242  Sterimol/L: 22.734 
 
 Surface and Volume Properties
  Accessible surface: 698.066  Positive charged surface: 377.587  Negative charged surface: 320.479  Volume: 376.25
  Hydrophobic surface: 531.813  Hydrophilic surface: 166.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.