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CHEMDIV-ZINC02493048

 MMsINC code: MMs00881389
Type: Neutral
Formula: C22H18ClNO3S
SMILES:   Clc1sc(cc1)C(=O)CC1(O)c2c(N(CCc3ccccc3)C1=O)cccc2
InChI:   InChI=1/C22H18ClNO3S/c23-20-11-10-19(28-20)18(25)14-22(27)16-8-4-5-9-17(16)24(21(22)26)13-12-15-6-2-1-3-7-15/h1-11,27H,12-14H2/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=85.1914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.909 g/mol  logS: -6.0636  SlogP: 4.76287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551945  Sterimol/B1: 3.31717  Sterimol/B2: 3.97059  Sterimol/B3: 4.57542
  Sterimol/B4: 9.06937  Sterimol/L: 18.8841 
 
 Surface and Volume Properties
  Accessible surface: 658.734  Positive charged surface: 301.301  Negative charged surface: 357.432  Volume: 369.625
  Hydrophobic surface: 587.981  Hydrophilic surface: 70.753
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.