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PUBCHEM-ZINC01059702

 MMsINC code: MMs02762403
Type: Neutral
Formula: C28H27N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)n1nc(cc1-c1ccccc1)-c1ccccc1)c1ccc(c
c1)C
InChI:   InChI=1/C28H27N3O3S/c1-21-12-14-25(15-13-21)35(33,34)30-18-16-24(17-19-30)28(32)31-27(23-10-6-3-7-11-23)20-26(29-31)22-8-4-2-5-9-22/h2-15,20,24H,16-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.608 g/mol  logS: -7.38328  SlogP: 5.26662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429556  Sterimol/B1: 2.74441  Sterimol/B2: 5.00532  Sterimol/B3: 6.77948
  Sterimol/B4: 8.43192  Sterimol/L: 19.8071 
 
 Surface and Volume Properties
  Accessible surface: 785.916  Positive charged surface: 444.95  Negative charged surface: 340.966  Volume: 461.75
  Hydrophobic surface: 702.1  Hydrophilic surface: 83.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.