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IBS-ZINC00633542

 MMsINC code: MMs01755990
Type: Neutral
Formula: C23H28N2O6S2
SMILES:   S(=O)(=O)(NCC1OCCC1)c1cc2Cc3cc(S(=O)(=O)NCC4OCCC4)ccc3-c2cc1
InChI:   InChI=1/C23H28N2O6S2/c26-32(27,24-14-18-3-1-9-30-18)20-5-7-22-16(12-20)11-17-13-21(6-8-23(17)22)33(28,29)25-15-19-4-2-10-31-19/h5-8,12-13,18-19,24-25H,1-4,9-11,14-15H2/t18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=63.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.617 g/mol  logS: -5.34814  SlogP: 2.17237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572725  Sterimol/B1: 2.77656  Sterimol/B2: 3.59817  Sterimol/B3: 6.39727
  Sterimol/B4: 7.29683  Sterimol/L: 22.3671 
 
 Surface and Volume Properties
  Accessible surface: 774.443  Positive charged surface: 496.118  Negative charged surface: 266.524  Volume: 433.375
  Hydrophobic surface: 591.166  Hydrophilic surface: 183.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.