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IFLAB-ZINC02709555

 MMsINC code: MMs01997959
Type: Neutral
Formula: C28H29N5O5S2
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(Cc3ccccc
3)C(C)C)cc2)cc1
InChI:   InChI=1/C28H29N5O5S2/c1-20(2)33(19-22-7-5-4-6-8-22)40(37,38)26-13-9-23(10-14-26)27(34)31-24-11-15-25(16-12-24)39(35,36)32-28-29-18-17-21(3)30-28/h4-18,20H,19H2,1-3H3,(H,31,34)(H,29,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 579.702 g/mol  logS: -7.17058  SlogP: 4.70382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357543  Sterimol/B1: 2.42566  Sterimol/B2: 3.09736  Sterimol/B3: 5.48023
  Sterimol/B4: 8.75602  Sterimol/L: 23.5924 
 
 Surface and Volume Properties
  Accessible surface: 863.975  Positive charged surface: 481.06  Negative charged surface: 382.915  Volume: 518.375
  Hydrophobic surface: 633.376  Hydrophilic surface: 230.599
 
 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.