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CHEMSTAR-ZINC04555131

 MMsINC code: MMs01118660
Type: Neutral
Formula: C22H18ClNO3S
SMILES:   Clc1sc(cc1)C(=O)CC1(O)c2c(N(Cc3ccccc3C)C1=O)cccc2
InChI:   InChI=1/C22H18ClNO3S/c1-14-6-2-3-7-15(14)13-24-17-9-5-4-8-16(17)22(27,21(24)26)12-18(25)19-10-11-20(23)28-19/h2-11,27H,12-13H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=109.591 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: 0.205494  Sterimol/B1: 2.52596  Sterimol/B2: 3.24056  Sterimol/B3: 6.57881
  Sterimol/B4: 8.97191  Sterimol/L: 14.3543 
 
 Surface and Volume Properties
  Accessible surface: 618.764  Positive charged surface: 286.713  Negative charged surface: 332.051  Volume: 364.75
  Hydrophobic surface: 548.143  Hydrophilic surface: 70.621
 
 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.