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ENAMINE-ZINC03272720

 MMsINC code: MMs01343486
Type: Neutral
Formula: C21H24N2O4S2
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC1=NS(=O)(=O)c2c1cccc2)C(C)(C)C
InChI:   InChI=1/C21H24N2O4S2/c1-21(2,3)12-9-10-13-15(11-12)28-19(17(13)20(24)27-4)22-18-14-7-5-6-8-16(14)29(25,26)23-18/h5-8,12H,9-11H2,1-4H3,(H,22,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=106.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.565 g/mol  logS: -7.34752  SlogP: 4.24664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353616  Sterimol/B1: 3.12406  Sterimol/B2: 3.93249  Sterimol/B3: 5.83578
  Sterimol/B4: 6.58304  Sterimol/L: 18.7481 
 
 Surface and Volume Properties
  Accessible surface: 669.331  Positive charged surface: 384.138  Negative charged surface: 285.193  Volume: 386.25
  Hydrophobic surface: 485.001  Hydrophilic surface: 184.33
 
 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.