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NCID-ZINC01722286

 MMsINC code: MMs02346788
Type: Neutral
Formula: C28H24N2O2S
SMILES:   S(=O)(=O)(N\N=C\c1c2c(c3c(c1)c(c1c(cccc1)c3C)C)cccc2)c1ccc(c
c1)C
InChI:   InChI=1/C28H24N2O2S/c1-18-12-14-22(15-13-18)33(31,32)30-29-17-21-16-27-19(2)23-8-4-5-9-24(23)20(3)28(27)26-11-7-6-10-25(21)26/h4-17,30H,1-3H3/b29-17+

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Potential Energy
Epot(MMFF94)=208.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.578 g/mol  logS: -10.568  SlogP: 6.38386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722293  Sterimol/B1: 2.48302  Sterimol/B2: 2.54222  Sterimol/B3: 6.34631
  Sterimol/B4: 7.68072  Sterimol/L: 18.5514 
 
 Surface and Volume Properties
  Accessible surface: 702.518  Positive charged surface: 352.933  Negative charged surface: 319.787  Volume: 429.125
  Hydrophobic surface: 595.804  Hydrophilic surface: 106.714
 
 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.