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CHEMBLOCK-ZINC00184790

 MMsINC code: MMs00502108
Type: Neutral
Formula: C18H15NO2S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)Cc1ccc(cc1)C
InChI:   InChI=1/C18H15NO2S/c1-13-8-10-14(11-9-13)12-19-16-6-2-4-15-5-3-7-17(18(15)16)22(19,20)21/h2-11H,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.389 g/mol  logS: -5.5965  SlogP: 4.12352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142604  Sterimol/B1: 2.19525  Sterimol/B2: 4.77411  Sterimol/B3: 5.0275
  Sterimol/B4: 5.77949  Sterimol/L: 14.5417 
 
 Surface and Volume Properties
  Accessible surface: 520.302  Positive charged surface: 258.251  Negative charged surface: 250.134  Volume: 285.25
  Hydrophobic surface: 449.034  Hydrophilic surface: 71.268
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.