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IBS-ZINC02361219

 MMsINC code: MMs01843265
Type: Neutral
Formula: C25H20N6O3S
SMILES:   s1cccc1CNC(=O)c1c2nc3c(nc2n(\N=C/c2ccc(cc2)C(OC)=O)c1N)cccc3
InChI:   InChI=1/C25H20N6O3S/c1-34-25(33)16-10-8-15(9-11-16)13-28-31-22(26)20(24(32)27-14-17-5-4-12-35-17)21-23(31)30-19-7-3-2-6-18(19)29-21/h2-13H,14,26H2,1H3,(H,27,32)/b28-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.54 g/mol  logS: -6.68812  SlogP: 4.0934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.384579  Sterimol/B1: 2.19653  Sterimol/B2: 5.06942  Sterimol/B3: 6.89027
  Sterimol/B4: 10.8032  Sterimol/L: 14.9141 
 
 Surface and Volume Properties
  Accessible surface: 764.445  Positive charged surface: 438.885  Negative charged surface: 325.561  Volume: 433.625
  Hydrophobic surface: 569.961  Hydrophilic surface: 194.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.