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NCID-ZINC05729343

 MMsINC code: MMs02491098
Type: Neutral
Formula: C24H22N4O5S2
SMILES:   S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=S)N\C=C(\C(=O)c2ccccc2)/C(OCC)
=O)cc1
InChI:   InChI=1/C24H22N4O5S2/c1-2-33-23(30)20(22(29)17-8-4-3-5-9-17)16-26-24(34)27-18-11-13-19(14-12-18)35(31,32)28-21-10-6-7-15-25-21/h3-16H,2H2,1H3,(H,25,28)(H2,26,27,34)/b20-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.595 g/mol  logS: -6.47658  SlogP: 3.4987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0501657  Sterimol/B1: 3.61405  Sterimol/B2: 3.6347  Sterimol/B3: 4.93051
  Sterimol/B4: 7.64741  Sterimol/L: 21.3816 
 
 Surface and Volume Properties
  Accessible surface: 798.65  Positive charged surface: 428.072  Negative charged surface: 370.579  Volume: 447.5
  Hydrophobic surface: 541.888  Hydrophilic surface: 256.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.