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IFLAB-ZINC02709310

 MMsINC code: MMs01997908
Type: Neutral
Formula: C25H20N4O4S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(cc2)C(=O)c2ccccc2)c
c1
InChI:   InChI=1/C25H20N4O4S/c1-17-15-16-26-25(27-17)29-34(32,33)22-13-11-21(12-14-22)28-24(31)20-9-7-19(8-10-20)23(30)18-5-3-2-4-6-18/h2-16H,1H3,(H,28,31)(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.525 g/mol  logS: -6.90751  SlogP: 4.06912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403087  Sterimol/B1: 2.30825  Sterimol/B2: 2.42749  Sterimol/B3: 6.0649
  Sterimol/B4: 8.576  Sterimol/L: 20.7545 
 
 Surface and Volume Properties
  Accessible surface: 746.41  Positive charged surface: 403.59  Negative charged surface: 342.821  Volume: 423.375
  Hydrophobic surface: 566.09  Hydrophilic surface: 180.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.