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PUBCHEM-ZINC03216510

 MMsINC code: MMs03008240
Type: Neutral
Formula: C28H25N3O3S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)Nc1cc2c3c(n(c2cc1)CC)ccc
c3
InChI:   InChI=1/C28H25N3O3S/c1-2-31-26-14-7-6-13-24(26)25-18-22(15-16-27(25)31)30-28(32)21-11-8-12-23(17-21)35(33,34)29-19-20-9-4-3-5-10-20/h3-18,29H,2,19H2,1H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.592 g/mol  logS: -7.31855  SlogP: 6.078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412584  Sterimol/B1: 3.3489  Sterimol/B2: 5.84719  Sterimol/B3: 6.33215
  Sterimol/B4: 6.545  Sterimol/L: 20.0829 
 
 Surface and Volume Properties
  Accessible surface: 788.479  Positive charged surface: 414.889  Negative charged surface: 362.534  Volume: 456
  Hydrophobic surface: 644.126  Hydrophilic surface: 144.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.