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IFLAB-ZINC00641103

 MMsINC code: MMs01979512
Type: Neutral
Formula: C21H16N4OS2
SMILES:   s1c2N=C(SCc3[nH]c4c(n3)cccc4)N(C(=O)c2cc1C)c1ccccc1
InChI:   InChI=1/C21H16N4OS2/c1-13-11-15-19(28-13)24-21(25(20(15)26)14-7-3-2-4-8-14)27-12-18-22-16-9-5-6-10-17(16)23-18/h2-11H,12H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=78.7224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.518 g/mol  logS: -7.25498  SlogP: 5.78052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654007  Sterimol/B1: 2.43507  Sterimol/B2: 3.8803  Sterimol/B3: 4.02975
  Sterimol/B4: 10.8254  Sterimol/L: 18.4125 
 
 Surface and Volume Properties
  Accessible surface: 670.312  Positive charged surface: 357.719  Negative charged surface: 312.594  Volume: 367.25
  Hydrophobic surface: 561.291  Hydrophilic surface: 109.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.