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PUBCHEM-ZINC03112655

 MMsINC code: MMs02995590
Type: Neutral
Formula: C30H29N3O4S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)N\N=C\c1ccccc1OCc1ccccc1)c1ccc(c
c1)C
InChI:   InChI=1/C30H29N3O4S/c1-23-16-18-27(19-17-23)38(35,36)33-28(20-24-10-4-2-5-11-24)30(34)32-31-21-26-14-8-9-15-29(26)37-22-25-12-6-3-7-13-25/h2-19,21,28,33H,20,22H2,1H3,(H,32,34)/b31-21+/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.645 g/mol  logS: -7.52414  SlogP: 4.88029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27341  Sterimol/B1: 2.27785  Sterimol/B2: 2.33438  Sterimol/B3: 9.4744
  Sterimol/B4: 10.0741  Sterimol/L: 18.0681 
 
 Surface and Volume Properties
  Accessible surface: 830.501  Positive charged surface: 498.511  Negative charged surface: 331.99  Volume: 502.5
  Hydrophobic surface: 738.675  Hydrophilic surface: 91.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.