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IBS-ZINC01308542

 MMsINC code: MMs01766988
Type: Neutral
Formula: C27H26N6O3S
SMILES:   S(=O)(=O)(NCc1[nH]c2c(n1)cccc2)c1cc(ccc1C)-c1nnc(N2CCOCC2)c2
c1cccc2
InChI:   InChI=1/C27H26N6O3S/c1-18-10-11-19(16-24(18)37(34,35)28-17-25-29-22-8-4-5-9-23(22)30-25)26-20-6-2-3-7-21(20)27(32-31-26)33-12-14-36-15-13-33/h2-11,16,28H,12-15,17H2,1H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.61 g/mol  logS: -6.94064  SlogP: 4.06302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496258  Sterimol/B1: 2.52893  Sterimol/B2: 4.24626  Sterimol/B3: 4.55616
  Sterimol/B4: 9.22128  Sterimol/L: 20.9996 
 
 Surface and Volume Properties
  Accessible surface: 806.437  Positive charged surface: 480.273  Negative charged surface: 313.85  Volume: 467.125
  Hydrophobic surface: 624.162  Hydrophilic surface: 182.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.