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ENAMINE-ZINC03368636

 MMsINC code: MMs01400306
Type: Neutral
Formula: C27H20N2O3S
SMILES:   S(=O)(=O)(\N=C\1/C=C(Nc2c3c(ccc2)cccc3)C(=O)c2c/1cccc2)c1ccc
(cc1)C
InChI:   InChI=1/C27H20N2O3S/c1-18-13-15-20(16-14-18)33(31,32)29-25-17-26(27(30)23-11-5-4-10-22(23)25)28-24-12-6-8-19-7-2-3-9-21(19)24/h2-17,28H,1H3/b29-25+

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Potential Energy
Epot(MMFF94)=139.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.534 g/mol  logS: -8.79923  SlogP: 5.51852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0550886  Sterimol/B1: 3.53326  Sterimol/B2: 3.88223  Sterimol/B3: 3.91382
  Sterimol/B4: 9.21714  Sterimol/L: 19.7724 
 
 Surface and Volume Properties
  Accessible surface: 723.807  Positive charged surface: 362.832  Negative charged surface: 350.617  Volume: 417.125
  Hydrophobic surface: 626.735  Hydrophilic surface: 97.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.