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MAYBRIDGE-ZINC01040130

 MMsINC code: MMs02153572
Type: Neutral
Formula: C20H18N4O2S
SMILES:   S(C)c1ccccc1CN1C(=O)c2[nH]cnc2N(c2ccccc2C)C1=O
InChI:   InChI=1/C20H18N4O2S/c1-13-7-3-5-9-15(13)24-18-17(21-12-22-18)19(25)23(20(24)26)11-14-8-4-6-10-16(14)27-2/h3-10,12H,11H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.456 g/mol  logS: -5.56795  SlogP: 4.62052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167395  Sterimol/B1: 2.43223  Sterimol/B2: 4.83335  Sterimol/B3: 5.82549
  Sterimol/B4: 7.19947  Sterimol/L: 13.9458 
 
 Surface and Volume Properties
  Accessible surface: 583.288  Positive charged surface: 356.6  Negative charged surface: 226.687  Volume: 347.25
  Hydrophobic surface: 472.107  Hydrophilic surface: 111.181
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.