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CHEMDIV-ZINC06780662

 MMsINC code: MMs01021324
Type: Neutral
Formula: C21H20N4O2S
SMILES:   s1c2c(c3c1cccc3)C(=O)N(N=C2C)C(CC)C(=O)NCc1ncccc1
InChI:   InChI=1/C21H20N4O2S/c1-3-16(20(26)23-12-14-8-6-7-11-22-14)25-21(27)18-15-9-4-5-10-17(15)28-19(18)13(2)24-25/h4-11,16H,3,12H2,1-2H3,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -5.1104  SlogP: 3.8375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907379  Sterimol/B1: 2.32405  Sterimol/B2: 4.99543  Sterimol/B3: 6.03582
  Sterimol/B4: 6.76495  Sterimol/L: 19.3667 
 
 Surface and Volume Properties
  Accessible surface: 665.302  Positive charged surface: 391.445  Negative charged surface: 268.457  Volume: 368.25
  Hydrophobic surface: 566.324  Hydrophilic surface: 98.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.