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CHEMBRIDGE-ZINC02884227

 MMsINC code: MMs00735074
Type: Neutral
Formula: C23H20N4O2S
SMILES:   S=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)NC(=O)c1cccc(C)c1OC
InChI:   InChI=1/C23H20N4O2S/c1-14-6-5-7-17(20(14)29-2)22(28)27-23(30)24-16-12-10-15(11-13-16)21-25-18-8-3-4-9-19(18)26-21/h3-13H,1-2H3,(H,25,26)(H2,24,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -8.13457  SlogP: 4.67372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189864  Sterimol/B1: 2.74462  Sterimol/B2: 3.54301  Sterimol/B3: 3.61918
  Sterimol/B4: 5.88275  Sterimol/L: 22.7402 
 
 Surface and Volume Properties
  Accessible surface: 685.228  Positive charged surface: 410.791  Negative charged surface: 274.436  Volume: 388.75
  Hydrophobic surface: 552.099  Hydrophilic surface: 133.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.