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NIH-ZINC00645783

 MMsINC code: MMs02522174
Type: Neutral
Formula: C21H26N2O6S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)c2ccc(cc2)C)CC1C(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C21H26N2O6S2/c1-4-29-21(24)20-15-22(30(25,26)18-9-5-16(2)6-10-18)13-14-23(20)31(27,28)19-11-7-17(3)8-12-19/h5-12,20H,4,13-15H2,1-3H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=100.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.579 g/mol  logS: -4.8384  SlogP: 1.93034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10445  Sterimol/B1: 2.3376  Sterimol/B2: 4.71301  Sterimol/B3: 5.20903
  Sterimol/B4: 10.7706  Sterimol/L: 18.4155 
 
 Surface and Volume Properties
  Accessible surface: 693.007  Positive charged surface: 412.37  Negative charged surface: 280.637  Volume: 410.125
  Hydrophobic surface: 553.684  Hydrophilic surface: 139.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.