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PUBCHEM-ZINC00740391

 MMsINC code: MMs02735164
Type: Neutral
Formula: C28H35N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)N(Cc1ccccc1)Cc1n(ccc1)C)C1CC1)c1ccc(cc1)C(
C)(C)C
InChI:   InChI=1/C28H35N3O3S/c1-28(2,3)23-12-16-26(17-13-23)35(33,34)31(24-14-15-24)21-27(32)30(19-22-9-6-5-7-10-22)20-25-11-8-18-29(25)4/h5-13,16-18,24H,14-15,19-21H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.672 g/mol  logS: -5.96293  SlogP: 5.5967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685091  Sterimol/B1: 4.16726  Sterimol/B2: 4.42021  Sterimol/B3: 5.513
  Sterimol/B4: 7.87791  Sterimol/L: 18.8942 
 
 Surface and Volume Properties
  Accessible surface: 761.754  Positive charged surface: 443.496  Negative charged surface: 318.258  Volume: 493.375
  Hydrophobic surface: 579.289  Hydrophilic surface: 182.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.