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IFLAB-ZINC02709347

 MMsINC code: MMs01997916
Type: Neutral
Formula: C26H33N5O5S2
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)C
C(C)C)cc2)cc1
InChI:   InChI=1/C26H33N5O5S2/c1-18(2)16-31(17-19(3)4)38(35,36)24-10-6-21(7-11-24)25(32)29-22-8-12-23(13-9-22)37(33,34)30-26-27-15-14-20(5)28-26/h6-15,18-19H,16-17H2,1-5H3,(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)=54.3378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 559.712 g/mol  logS: -6.20976  SlogP: 4.14082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478683  Sterimol/B1: 2.4627  Sterimol/B2: 3.38754  Sterimol/B3: 5.49089
  Sterimol/B4: 8.59361  Sterimol/L: 21.7628 
 
 Surface and Volume Properties
  Accessible surface: 848.352  Positive charged surface: 503.603  Negative charged surface: 344.749  Volume: 508.625
  Hydrophobic surface: 587.004  Hydrophilic surface: 261.348
 
 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.