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ASINEX-ZINC00914850

 MMsINC code: MMs00217768
Type: Neutral
Formula: C27H27N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(C)c(cc2NC1=O)C)Cc1cccnc1)c1ccc(cc1)C(O
CC)=O
InChI:   InChI=1/C27H27N3O5S/c1-4-35-27(32)21-7-9-24(10-8-21)36(33,34)30(16-20-6-5-11-28-15-20)17-23-14-22-12-18(2)19(3)13-25(22)29-26(23)31/h5-15H,4,16-17H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.595 g/mol  logS: -6.09922  SlogP: 4.36814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155276  Sterimol/B1: 2.17168  Sterimol/B2: 6.78555  Sterimol/B3: 7.74871
  Sterimol/B4: 7.77549  Sterimol/L: 17.4243 
 
 Surface and Volume Properties
  Accessible surface: 768.876  Positive charged surface: 487.029  Negative charged surface: 281.847  Volume: 468.5
  Hydrophobic surface: 596.651  Hydrophilic surface: 172.225
 
 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.