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ENAMINE-ZINC03227678

 MMsINC code: MMs01317237
Type: Neutral
Formula: C25H20N2O4S3
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)N2c3c(Sc4c2cccc4)cccc3)cc1
InChI:   InChI=1/C25H20N2O4S3/c1-26(34(29,30)25-11-6-16-32-25)18-12-14-19(15-13-18)31-17-24(28)27-20-7-2-4-9-22(20)33-23-10-5-3-8-21(23)27/h2-16H,17H2,1H3

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Potential Energy
Epot(MMFF94)=250.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.643 g/mol  logS: -7.45604  SlogP: 5.7815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052124  Sterimol/B1: 2.80204  Sterimol/B2: 3.30919  Sterimol/B3: 4.83789
  Sterimol/B4: 8.72633  Sterimol/L: 19.8188 
 
 Surface and Volume Properties
  Accessible surface: 722.92  Positive charged surface: 340.899  Negative charged surface: 382.02  Volume: 435.625
  Hydrophobic surface: 598.563  Hydrophilic surface: 124.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.