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ANALYTICONDISCOVERY-ZINC03839230

 MMsINC code: MMs00026455
Type: Neutral
Formula: C28H27N3O4S
SMILES:   S(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CC(NC(=O)Cc4ccccc4OC)C3)C2=O
)cc1
InChI:   InChI=1/C28H27N3O4S/c1-35-25-6-4-3-5-19(25)14-26(32)29-20-15-24-27(33)30-23-12-9-18(13-22(23)28(34)31(24)16-20)17-7-10-21(36-2)11-8-17/h3-13,20,24H,14-16H2,1-2H3,(H,29,32)(H,30,33)/t20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.607 g/mol  logS: -7.62666  SlogP: 3.97817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428384  Sterimol/B1: 2.40385  Sterimol/B2: 4.43802  Sterimol/B3: 6.97448
  Sterimol/B4: 9.01213  Sterimol/L: 21.4554 
 
 Surface and Volume Properties
  Accessible surface: 825.198  Positive charged surface: 493.258  Negative charged surface: 318.35  Volume: 468.625
  Hydrophobic surface: 647.3  Hydrophilic surface: 177.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.