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CHEMSTAR-ZINC04555152

 MMsINC code: MMs01118679
Type: Neutral
Formula: C22H18ClNO3S
SMILES:   Clc1sc(cc1)C(=O)CC1(O)c2c(N(Cc3ccc(cc3)C)C1=O)cccc2
InChI:   InChI=1/C22H18ClNO3S/c1-14-6-8-15(9-7-14)13-24-17-5-3-2-4-16(17)22(27,21(24)26)12-18(25)19-10-11-20(23)28-19/h2-11,27H,12-13H2,1H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=85.5945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.909 g/mol  logS: -6.47605  SlogP: 5.29522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069644  Sterimol/B1: 2.84686  Sterimol/B2: 2.9022  Sterimol/B3: 4.94415
  Sterimol/B4: 8.61952  Sterimol/L: 19.1097 
 
 Surface and Volume Properties
  Accessible surface: 652.249  Positive charged surface: 306.407  Negative charged surface: 345.842  Volume: 370.25
  Hydrophobic surface: 577.345  Hydrophilic surface: 74.904
 
 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.