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CHEMSTAR-ZINC04555059

 MMsINC code: MMs01118610
Type: Neutral
Formula: C22H18ClNO3S
SMILES:   Clc1ccc(cc1)CN1c2c(cccc2)C(O)(CC(=O)c2sc(cc2)C)C1=O
InChI:   InChI=1/C22H18ClNO3S/c1-14-6-11-20(28-14)19(25)12-22(27)17-4-2-3-5-18(17)24(21(22)26)13-15-7-9-16(23)10-8-15/h2-11,27H,12-13H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=89.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.909 g/mol  logS: -6.00426  SlogP: 5.29522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179847  Sterimol/B1: 2.34667  Sterimol/B2: 5.99385  Sterimol/B3: 6.51778
  Sterimol/B4: 6.78423  Sterimol/L: 14.808 
 
 Surface and Volume Properties
  Accessible surface: 642.29  Positive charged surface: 309.507  Negative charged surface: 332.783  Volume: 370.75
  Hydrophobic surface: 565.447  Hydrophilic surface: 76.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.