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IBS-ZINC02394894

 MMsINC code: MMs01849822
Type: Neutral
Formula: C29H28N4O5S
SMILES:   S(=O)(=O)(Nc1n(c2nc3c(nc2c1C(OCC)=O)cccc3)CCc1ccc(OC)cc1)c1c
cc(cc1)C
InChI:   InChI=1/C29H28N4O5S/c1-4-38-29(34)25-26-28(31-24-8-6-5-7-23(24)30-26)33(18-17-20-11-13-21(37-3)14-12-20)27(25)32-39(35,36)22-15-9-19(2)10-16-22/h5-16,32H,4,17-18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.632 g/mol  logS: -7.58212  SlogP: 5.38809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387278  Sterimol/B1: 2.00934  Sterimol/B2: 3.72649  Sterimol/B3: 10.1835
  Sterimol/B4: 11.4516  Sterimol/L: 17.9062 
 
 Surface and Volume Properties
  Accessible surface: 853.182  Positive charged surface: 526.019  Negative charged surface: 327.163  Volume: 502.75
  Hydrophobic surface: 698.647  Hydrophilic surface: 154.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.