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IFLAB-ZINC00841044

 MMsINC code: MMs01980321
Type: Neutral
Formula: C18H26N2O4S2
SMILES:   S(=O)(=O)(N(CC)CC)c1c2c(ccc1)c(S(=O)(=O)N(CC)CC)ccc2
InChI:   InChI=1/C18H26N2O4S2/c1-5-19(6-2)25(21,22)17-13-9-12-16-15(17)11-10-14-18(16)26(23,24)20(7-3)8-4/h9-14H,5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.548 g/mol  logS: -4.39872  SlogP: 2.9008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107415  Sterimol/B1: 2.56053  Sterimol/B2: 3.30704  Sterimol/B3: 5.37927
  Sterimol/B4: 8.11365  Sterimol/L: 16.4307 
 
 Surface and Volume Properties
  Accessible surface: 601.228  Positive charged surface: 359.334  Negative charged surface: 233.999  Volume: 362.875
  Hydrophobic surface: 425.452  Hydrophilic surface: 175.776
 
 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.