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CHEMSTAR-ZINC04555053

 MMsINC code: MMs01118604
Type: Neutral
Formula: C22H18ClNO3S
SMILES:   Clc1ccccc1CN1c2c(cccc2)C(O)(CC(=O)c2sc(cc2)C)C1=O
InChI:   InChI=1/C22H18ClNO3S/c1-14-10-11-20(28-14)19(25)12-22(27)16-7-3-5-9-18(16)24(21(22)26)13-15-6-2-4-8-17(15)23/h2-11,27H,12-13H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=100.84 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: 0.0623301  Sterimol/B1: 2.96219  Sterimol/B2: 4.92934  Sterimol/B3: 5.55554
  Sterimol/B4: 6.25448  Sterimol/L: 18.0389 
 
 Surface and Volume Properties
  Accessible surface: 635.421  Positive charged surface: 320.223  Negative charged surface: 315.198  Volume: 368.5
  Hydrophobic surface: 566.876  Hydrophilic surface: 68.545
 
 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.