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CHEMDIV-ZINC04938546

 MMsINC code: MMs00971492
Type: Neutral
Formula: C21H16N4O2S
SMILES:   s1c2c(nc1NC(=O)c1n(c-3c(c1)C(=O)N(c1c-3cccc1)C)C)cccc2
InChI:   InChI=1/C21H16N4O2S/c1-24-16(19(26)23-21-22-14-8-4-6-10-17(14)28-21)11-13-18(24)12-7-3-5-9-15(12)25(2)20(13)27/h3-11H,1-2H3,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.451 g/mol  logS: -5.74555  SlogP: 4.5033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00384124  Sterimol/B1: 2.46129  Sterimol/B2: 2.51207  Sterimol/B3: 3.1477
  Sterimol/B4: 7.31906  Sterimol/L: 19.0106 
 
 Surface and Volume Properties
  Accessible surface: 613.665  Positive charged surface: 348.118  Negative charged surface: 265.547  Volume: 346.75
  Hydrophobic surface: 492.809  Hydrophilic surface: 120.856
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.