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IFLAB-ZINC05240784

 MMsINC code: MMs02080856
Type: Neutral
Formula: C20H22N2O4S2
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C(OC)=O)c1NC(=O)c1ccccc1SCC
InChI:   InChI=1/C20H22N2O4S2/c1-4-27-15-8-6-5-7-14(15)18(24)21-19-17(20(25)26-3)13-9-10-22(12(2)23)11-16(13)28-19/h5-8H,4,9-11H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.538 g/mol  logS: -5.43451  SlogP: 4.06997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298199  Sterimol/B1: 1.969  Sterimol/B2: 3.55523  Sterimol/B3: 3.65897
  Sterimol/B4: 10.6247  Sterimol/L: 17.0163 
 
 Surface and Volume Properties
  Accessible surface: 690.211  Positive charged surface: 436.033  Negative charged surface: 254.178  Volume: 379.375
  Hydrophobic surface: 543.596  Hydrophilic surface: 146.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.