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OTAVA-ZINC00949354

 MMsINC code: MMs02557514
Type: Neutral
Formula: C22H26N2O5S2
SMILES:   s1c2c(CCC2)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChI:   InChI=1/C22H26N2O5S2/c1-2-29-22(26)19-17-7-6-8-18(17)30-21(19)23-20(25)15-9-11-16(12-10-15)31(27,28)24-13-4-3-5-14-24/h9-12H,2-8,13-14H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=97.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.591 g/mol  logS: -5.27012  SlogP: 3.84034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422706  Sterimol/B1: 2.48258  Sterimol/B2: 3.19961  Sterimol/B3: 4.98029
  Sterimol/B4: 9.51304  Sterimol/L: 20.3002 
 
 Surface and Volume Properties
  Accessible surface: 741.062  Positive charged surface: 475.324  Negative charged surface: 265.738  Volume: 414.875
  Hydrophobic surface: 599.426  Hydrophilic surface: 141.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.