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ASINEX-ZINC00970528

 MMsINC code: MMs00226671
Type: Neutral
Formula: C21H20N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccccc2)c1NC(=O)c1sccc1)C
InChI:   InChI=1/C21H20N2O2S2/c1-13-9-10-15-17(12-13)27-21(23-19(24)16-8-5-11-26-16)18(15)20(25)22-14-6-3-2-4-7-14/h2-8,11,13H,9-10,12H2,1H3,(H,22,25)(H,23,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=87.1931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -6.70057  SlogP: 5.43894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497086  Sterimol/B1: 3.41547  Sterimol/B2: 3.45388  Sterimol/B3: 5.17301
  Sterimol/B4: 9.41295  Sterimol/L: 16.8245 
 
 Surface and Volume Properties
  Accessible surface: 652.828  Positive charged surface: 357.11  Negative charged surface: 295.718  Volume: 366.5
  Hydrophobic surface: 564.208  Hydrophilic surface: 88.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.