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IFLAB-ZINC02716079

MMsINC code: MMs02000733

Type: Neutral
Formula: C28H26N4O4S
SMILES:   S(CC(=O)Nc1ccc(cc1)C)c1nc(nc2Oc3c(Cc12)c(cnc3C)CO)-c1ccc(OC)
cc1
InChI:   InChI=1/C28H26N4O4S/c1-16-4-8-20(9-5-16)30-24(34)15-37-28-23-12-22-19(14-33)13-29-17(2)25(22)36-27(23)31-26(32-28)18-6-10-21(35-3)11-7-18/h4-11,13,33H,12,14-15H2,1-3H3,(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.606 g/mol  logS: -8.3162  SlogP: 5.35001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138311  Sterimol/B1: 2.56107  Sterimol/B2: 3.28145  Sterimol/B3: 5.95784
  Sterimol/B4: 12.8919  Sterimol/L: 21.0525 
 
 Surface and Volume Properties
  Accessible surface: 844.256  Positive charged surface: 560.857  Negative charged surface: 278.015  Volume: 474.5
  Hydrophobic surface: 659.39  Hydrophilic surface: 184.866
 
 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: 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.