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NCID-ZINC01721962

 MMsINC code: MMs02346544
Type: Neutral
Formula: C25H20O2S
SMILES:   S1(=O)(=O)c2c(c(c3c(cccc3)c2-c2ccccc2)-c2ccccc2)C1(C)C
InChI:   InChI=1/C25H20O2S/c1-25(2)23-21(17-11-5-3-6-12-17)19-15-9-10-16-20(19)22(24(23)28(25,26)27)18-13-7-4-8-14-18/h3-16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.499 g/mol  logS: -9.03303  SlogP: 6.5077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11168  Sterimol/B1: 2.32355  Sterimol/B2: 2.81174  Sterimol/B3: 4.94125
  Sterimol/B4: 9.02808  Sterimol/L: 16.3586 
 
 Surface and Volume Properties
  Accessible surface: 600.236  Positive charged surface: 314.474  Negative charged surface: 274.314  Volume: 370.25
  Hydrophobic surface: 511.558  Hydrophilic surface: 88.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.