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IBS-ZINC02278084

 MMsINC code: MMs01822283
Type: Neutral
Formula: C27H24N4O4S
SMILES:   s1c2c(cccc2)c(O)c1\C=N\NC(=O)Cn1c2c(nc1Cc1cc(OC)c(OC)cc1)ccc
c2
InChI:   InChI=1/C27H24N4O4S/c1-34-21-12-11-17(13-22(21)35-2)14-25-29-19-8-4-5-9-20(19)31(25)16-26(32)30-28-15-24-27(33)18-7-3-6-10-23(18)36-24/h3-13,15,33H,14,16H2,1-2H3,(H,30,32)/b28-15+

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Potential Energy
Epot(MMFF94)=149.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.579 g/mol  logS: -6.90521  SlogP: 4.98127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105982  Sterimol/B1: 3.11312  Sterimol/B2: 4.27729  Sterimol/B3: 4.56345
  Sterimol/B4: 10.5268  Sterimol/L: 19.0986 
 
 Surface and Volume Properties
  Accessible surface: 782.881  Positive charged surface: 511.817  Negative charged surface: 265.833  Volume: 463.25
  Hydrophobic surface: 650.21  Hydrophilic surface: 132.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.