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PUBCHEM-ZINC06382761

 MMsINC code: MMs03698097
Type: Neutral
Formula: C20H18N2O3S2
SMILES:   s1cccc1S(=O)(=O)\N=C\1/C=CC=C/C/1=C(\O)/N1c2c(CC1C)cccc2
InChI:   InChI=1/C20H18N2O3S2/c1-14-13-15-7-2-5-10-18(15)22(14)20(23)16-8-3-4-9-17(16)21-27(24,25)19-11-6-12-26-19/h2-12,14,23H,13H2,1H3/b20-16-,21-17+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=108.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -5.66738  SlogP: 4.22457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200797  Sterimol/B1: 2.38482  Sterimol/B2: 3.22956  Sterimol/B3: 8.03997
  Sterimol/B4: 8.08202  Sterimol/L: 15.6068 
 
 Surface and Volume Properties
  Accessible surface: 631.925  Positive charged surface: 320.247  Negative charged surface: 311.678  Volume: 354.875
  Hydrophobic surface: 528.231  Hydrophilic surface: 103.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.