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IFLAB-ZINC04850460

 MMsINC code: MMs02064470
Type: Neutral
Formula: C20H24N2O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCOC12CCN(CC2)C(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C20H24N2O4S2/c1-15-5-6-17(14-16(15)2)19(23)21-9-7-20(8-10-21)22(11-12-26-20)28(24,25)18-4-3-13-27-18/h3-6,13-14H,7-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=280.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.554 g/mol  logS: -4.94559  SlogP: 3.01834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114363  Sterimol/B1: 3.45751  Sterimol/B2: 4.85234  Sterimol/B3: 4.96097
  Sterimol/B4: 6.65006  Sterimol/L: 14.8314 
 
 Surface and Volume Properties
  Accessible surface: 617.658  Positive charged surface: 349.741  Negative charged surface: 267.917  Volume: 367.375
  Hydrophobic surface: 539.724  Hydrophilic surface: 77.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.