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CHEMDIV-ZINC04176796

 MMsINC code: MMs00930863
Type: Neutral
Formula: C21H20N2O2S2
SMILES:   s1cccc1C1=NN(S(=O)(=O)c2ccc(cc2)C)C(C1)c1ccc(cc1)C
InChI:   InChI=1/C21H20N2O2S2/c1-15-5-9-17(10-6-15)20-14-19(21-4-3-13-26-21)22-23(20)27(24,25)18-11-7-16(2)8-12-18/h3-13,20H,14H2,1-2H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=111.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -5.97598  SlogP: 5.00044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115267  Sterimol/B1: 2.39671  Sterimol/B2: 3.9201  Sterimol/B3: 4.32693
  Sterimol/B4: 11.5908  Sterimol/L: 16.1289 
 
 Surface and Volume Properties
  Accessible surface: 653.613  Positive charged surface: 336.084  Negative charged surface: 317.529  Volume: 366.875
  Hydrophobic surface: 600.357  Hydrophilic surface: 53.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.