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IFLAB-ZINC02709517

 MMsINC code: MMs01997950
Type: Neutral
Formula: C26H25N5O5S2
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(Cc3ccccc
3)C)cc2)cc1
InChI:   InChI=1/C26H25N5O5S2/c1-19-16-17-27-26(28-19)30-37(33,34)23-14-10-22(11-15-23)29-25(32)21-8-12-24(13-9-21)38(35,36)31(2)18-20-6-4-3-5-7-20/h3-17H,18H2,1-2H3,(H,29,32)(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.648 g/mol  logS: -6.51616  SlogP: 3.92522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329127  Sterimol/B1: 2.42631  Sterimol/B2: 2.47254  Sterimol/B3: 5.66608
  Sterimol/B4: 8.63869  Sterimol/L: 23.6547 
 
 Surface and Volume Properties
  Accessible surface: 832.064  Positive charged surface: 469.712  Negative charged surface: 362.352  Volume: 486.75
  Hydrophobic surface: 633.381  Hydrophilic surface: 198.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.