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ENAMINE-ZINC03215562

 MMsINC code: MMs01309663
Type: Neutral
Formula: C22H21ClN2O6S2
SMILES:   Clc1c2c(sc1C(=O)NCCOC(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1)cccc2
InChI:   InChI=1/C22H21ClN2O6S2/c23-19-17-6-1-2-7-18(17)32-20(19)21(26)24-8-11-31-22(27)15-4-3-5-16(14-15)33(28,29)25-9-12-30-13-10-25/h1-7,14H,8-13H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=84.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.003 g/mol  logS: -6.29976  SlogP: 3.1624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313217  Sterimol/B1: 3.13164  Sterimol/B2: 3.84815  Sterimol/B3: 4.15284
  Sterimol/B4: 7.67525  Sterimol/L: 22.0737 
 
 Surface and Volume Properties
  Accessible surface: 770.433  Positive charged surface: 431.034  Negative charged surface: 333.864  Volume: 427.875
  Hydrophobic surface: 632.122  Hydrophilic surface: 138.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.