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MICROSOURCE-ZINC03874468

 MMsINC code: MMs02188264
Type: Tautomer
Formula: C21H22N2O5S
SMILES:   S1C\2N(C(C(O)=O)C1(C)C)C(=O)/C/2=C(\O)/Nc1c2c(ccc1OCC)cccc2
InChI:   InChI=1/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)15(13)22-17(24)14-18(25)23-16(20(26)27)21(2,3)29-19(14)23/h5-10,16,19,22,24H,4H2,1-3H3,(H,26,27)/b17-14-/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -5.56939  SlogP: 3.5669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705088  Sterimol/B1: 2.52866  Sterimol/B2: 3.4428  Sterimol/B3: 4.34135
  Sterimol/B4: 10.2369  Sterimol/L: 15.8081 
 
 Surface and Volume Properties
  Accessible surface: 618.352  Positive charged surface: 360.351  Negative charged surface: 228.422  Volume: 371
  Hydrophobic surface: 398.689  Hydrophilic surface: 219.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02188263
MICROSOURCE-ZINC03874468