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IFLAB-ZINC02709500

 MMsINC code: MMs01997948
Type: Neutral
Formula: C23H27N5O5S2
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(CCCC)C)c
c2)cc1
InChI:   InChI=1/C23H27N5O5S2/c1-4-5-16-28(3)35(32,33)21-10-6-18(7-11-21)22(29)26-19-8-12-20(13-9-19)34(30,31)27-23-24-15-14-17(2)25-23/h6-15H,4-5,16H2,1-3H3,(H,26,29)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.631 g/mol  logS: -5.79246  SlogP: 3.25872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645569  Sterimol/B1: 2.56476  Sterimol/B2: 3.22628  Sterimol/B3: 6.43555
  Sterimol/B4: 8.54782  Sterimol/L: 21.193 
 
 Surface and Volume Properties
  Accessible surface: 799.533  Positive charged surface: 482.507  Negative charged surface: 317.026  Volume: 457.25
  Hydrophobic surface: 574.098  Hydrophilic surface: 225.435
 
 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.