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IFLAB-ZINC04392740

 MMsINC code: MMs02051586
Type: Neutral
Formula: C20H20N2O3S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CC2CCS(=O)(=O)C2)cc1)C
InChI:   InChI=1/C20H20N2O3S2/c1-13-2-7-17-18(10-13)26-20(22-17)15-3-5-16(6-4-15)21-19(23)11-14-8-9-27(24,25)12-14/h2-7,10,14H,8-9,11-12H2,1H3,(H,21,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=82.6079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.523 g/mol  logS: -5.85169  SlogP: 4.03502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241822  Sterimol/B1: 3.70996  Sterimol/B2: 3.83721  Sterimol/B3: 4.2508
  Sterimol/B4: 5.28521  Sterimol/L: 21.6082 
 
 Surface and Volume Properties
  Accessible surface: 660.409  Positive charged surface: 364.967  Negative charged surface: 295.442  Volume: 357.75
  Hydrophobic surface: 524.154  Hydrophilic surface: 136.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.