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CHEMBRIDGE-ZINC01069015

 MMsINC code: MMs00657719
Type: Neutral
Formula: C25H22N4O5S
SMILES:   S(CC(=O)Nc1ccccc1C(OC)=O)c1nc(NC(=O)c2ccccc2)c2c(oc(C)c2C)n1
InChI:   InChI=1/C25H22N4O5S/c1-14-15(2)34-23-20(14)21(27-22(31)16-9-5-4-6-10-16)28-25(29-23)35-13-19(30)26-18-12-8-7-11-17(18)24(32)33-3/h4-12H,13H2,1-3H3,(H,26,30)(H,27,28,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.54 g/mol  logS: -9.25398  SlogP: 4.60934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154143  Sterimol/B1: 2.90446  Sterimol/B2: 4.0434  Sterimol/B3: 4.4605
  Sterimol/B4: 9.27964  Sterimol/L: 21.6206 
 
 Surface and Volume Properties
  Accessible surface: 794.092  Positive charged surface: 472.063  Negative charged surface: 316.23  Volume: 442.25
  Hydrophobic surface: 608.024  Hydrophilic surface: 186.068
 
 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.