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PUBCHEM-ZINC01166447

 MMsINC code: MMs02781734
Type: Neutral
Formula: C23H18N2O4S2
SMILES:   S1\C(=C\c2oc(Sc3ccccc3)cc2)\C(=O)N(CC(=O)Nc2ccc(cc2)C)C1=O
InChI:   InChI=1/C23H18N2O4S2/c1-15-7-9-16(10-8-15)24-20(26)14-25-22(27)19(31-23(25)28)13-17-11-12-21(29-17)30-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,24,26)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.539 g/mol  logS: -8.36311  SlogP: 5.41422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618952  Sterimol/B1: 3.26299  Sterimol/B2: 3.50042  Sterimol/B3: 5.80143
  Sterimol/B4: 8.13776  Sterimol/L: 18.1942 
 
 Surface and Volume Properties
  Accessible surface: 724.592  Positive charged surface: 368.397  Negative charged surface: 356.194  Volume: 402.875
  Hydrophobic surface: 574.577  Hydrophilic surface: 150.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.