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IFLAB-ZINC02686356

 MMsINC code: MMs01993390
Type: Neutral
Formula: C23H20N2O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)CC1(O)c2c(NC1=O)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H20N2O5S/c1-15-9-11-18(12-10-15)31(29,30)25-17-6-4-5-16(13-17)21(26)14-23(28)19-7-2-3-8-20(19)24-22(23)27/h2-13,25,28H,14H2,1H3,(H,24,27)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.488 g/mol  logS: -5.62376  SlogP: 3.52002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965958  Sterimol/B1: 1.969  Sterimol/B2: 4.27138  Sterimol/B3: 4.8714
  Sterimol/B4: 8.33209  Sterimol/L: 17.6616 
 
 Surface and Volume Properties
  Accessible surface: 681.705  Positive charged surface: 369.409  Negative charged surface: 312.296  Volume: 384
  Hydrophobic surface: 489.197  Hydrophilic surface: 192.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.