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CHEMSTAR-ZINC02727597

 MMsINC code: MMs01081849
Type: Neutral
Formula: C23H22N2O2S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NS(=O)(=O)c2c(cc(cc2C)C)C)cc1)C
InChI:   InChI=1/C23H22N2O2S2/c1-14-5-10-20-21(13-14)28-23(24-20)18-6-8-19(9-7-18)25-29(26,27)22-16(3)11-15(2)12-17(22)4/h5-13,25H,1-4H3

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Potential Energy
Epot(MMFF94)=111.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -7.68627  SlogP: 5.99778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594334  Sterimol/B1: 4.00835  Sterimol/B2: 4.09364  Sterimol/B3: 4.84183
  Sterimol/B4: 7.28984  Sterimol/L: 18.3869 
 
 Surface and Volume Properties
  Accessible surface: 666.895  Positive charged surface: 359.624  Negative charged surface: 307.271  Volume: 390.875
  Hydrophobic surface: 578.104  Hydrophilic surface: 88.791
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.