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ASINEX-ZINC00918463

 MMsINC code: MMs00219915
Type: Neutral
Formula: C29H30N2O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCc1ccccc1C)c1ccc(cc1)C(O
CC)=O
InChI:   InChI=1/C29H30N2O6S/c1-4-37-29(33)22-9-12-26(13-10-22)38(34,35)31(16-15-21-8-6-5-7-20(21)2)19-24-17-23-18-25(36-3)11-14-27(23)30-28(24)32/h5-14,17-18H,4,15-16,19H2,1-3H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.633 g/mol  logS: -6.99529  SlogP: 4.44939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575057  Sterimol/B1: 4.19056  Sterimol/B2: 4.34053  Sterimol/B3: 4.87501
  Sterimol/B4: 9.34477  Sterimol/L: 22.6211 
 
 Surface and Volume Properties
  Accessible surface: 822.305  Positive charged surface: 511.061  Negative charged surface: 311.244  Volume: 497.25
  Hydrophobic surface: 668.027  Hydrophilic surface: 154.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.