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PUBCHEM-ZINC02948099

 MMsINC code: MMs02964740
Type: Neutral
Formula: C23H24N2O4S
SMILES:   S=C1NC(=O)C(=Cc2ccccc2OCCOc2ccc(cc2)C(C)(C)C)C(=O)N1
InChI:   InChI=1/C23H24N2O4S/c1-23(2,3)16-8-10-17(11-9-16)28-12-13-29-19-7-5-4-6-15(19)14-18-20(26)24-22(30)25-21(18)27/h4-11,14H,12-13H2,1-3H3,(H2,24,25,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -7.97906  SlogP: 3.3562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530975  Sterimol/B1: 2.97706  Sterimol/B2: 4.57607  Sterimol/B3: 5.64986
  Sterimol/B4: 7.60571  Sterimol/L: 18.6216 
 
 Surface and Volume Properties
  Accessible surface: 716.483  Positive charged surface: 423.413  Negative charged surface: 293.07  Volume: 398.25
  Hydrophobic surface: 455.059  Hydrophilic surface: 261.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.