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CHEMDIV-ZINC03656645

 MMsINC code: MMs00915186
Type: Neutral
Formula: C22H21N3O3S2
SMILES:   s1nc2c(n1)ccc(C)c2S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccccc1
InChI:   InChI=1/C22H21N3O3S2/c1-16-8-13-20-21(24-29-23-20)22(16)30(26,27)25(14-17-6-4-3-5-7-17)15-18-9-11-19(28-2)12-10-18/h3-13H,14-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=113.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.56 g/mol  logS: -5.55484  SlogP: 4.93222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126061  Sterimol/B1: 2.47579  Sterimol/B2: 2.54595  Sterimol/B3: 7.3782
  Sterimol/B4: 7.77259  Sterimol/L: 17.0955 
 
 Surface and Volume Properties
  Accessible surface: 619.561  Positive charged surface: 378.859  Negative charged surface: 240.702  Volume: 390.5
  Hydrophobic surface: 466.321  Hydrophilic surface: 153.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.