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PUBCHEM-ZINC03376801

 MMsINC code: MMs03012776
Type: Neutral
Formula: C20H25N3O5S2
SMILES:   S(=O)(=O)(NC(CCSC)C(=O)NCCc1ncccc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C20H25N3O5S2/c1-29-13-8-17(20(24)22-10-7-15-4-2-3-9-21-15)23-30(25,26)16-5-6-18-19(14-16)28-12-11-27-18/h2-6,9,14,17,23H,7-8,10-13H2,1H3,(H,22,24)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.568 g/mol  logS: -3.56283  SlogP: 1.61167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120405  Sterimol/B1: 2.19098  Sterimol/B2: 2.31916  Sterimol/B3: 7.78677
  Sterimol/B4: 9.232  Sterimol/L: 18.979 
 
 Surface and Volume Properties
  Accessible surface: 723.877  Positive charged surface: 463.467  Negative charged surface: 260.41  Volume: 403
  Hydrophobic surface: 549.671  Hydrophilic surface: 174.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.