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IBS-ZINC02112898

 MMsINC code: MMs01788004
Type: Neutral
Formula: C18H22N2O5S
SMILES:   S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCC1OCCC1
InChI:   InChI=1/C18H22N2O5S/c1-23-13-6-5-11-14(15(13)24-2)17(22)20-12(9-26-18(11)20)16(21)19-8-10-4-3-7-25-10/h5-6,10,12,18H,3-4,7-9H2,1-2H3,(H,19,21)/t10-,12-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.449 g/mol  logS: -3.53722  SlogP: 1.6643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447083  Sterimol/B1: 2.90982  Sterimol/B2: 3.80885  Sterimol/B3: 4.88645
  Sterimol/B4: 6.1479  Sterimol/L: 19.788 
 
 Surface and Volume Properties
  Accessible surface: 636.716  Positive charged surface: 479.392  Negative charged surface: 157.324  Volume: 339.5
  Hydrophobic surface: 505.724  Hydrophilic surface: 130.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.