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CHEMBRIDGE-ZINC00758777

 MMsINC code: MMs00644258
Type: Neutral
Formula: C25H15N3O4S
SMILES:   s1ccnc1NC(=O)c1cc2c(cc1)C(=O)N(C2=O)c1cc(ccc1)C(=O)c1ccccc1
InChI:   InChI=1/C25H15N3O4S/c29-21(15-5-2-1-3-6-15)16-7-4-8-18(13-16)28-23(31)19-10-9-17(14-20(19)24(28)32)22(30)27-25-26-11-12-33-25/h1-14H,(H,26,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.478 g/mol  logS: -7.27276  SlogP: 4.427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00481788  Sterimol/B1: 2.68317  Sterimol/B2: 2.89102  Sterimol/B3: 4.28469
  Sterimol/B4: 4.86736  Sterimol/L: 24.283 
 
 Surface and Volume Properties
  Accessible surface: 699.272  Positive charged surface: 350.303  Negative charged surface: 348.969  Volume: 395.125
  Hydrophobic surface: 523.846  Hydrophilic surface: 175.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.