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CHEMDIV-ZINC05036322

 MMsINC code: MMs00982127
Type: Neutral
Formula: C22H19ClN2OS
SMILES:   Clc1ccc(cc1)Cn1c2c(scc2)cc1C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H19ClN2OS/c1-15(17-5-3-2-4-6-17)24-22(26)20-13-21-19(11-12-27-21)25(20)14-16-7-9-18(23)10-8-16/h2-13,15H,14H2,1H3,(H,24,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=58.4648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.926 g/mol  logS: -6.08769  SlogP: 6.2574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125985  Sterimol/B1: 2.19074  Sterimol/B2: 6.18034  Sterimol/B3: 6.58362
  Sterimol/B4: 6.77597  Sterimol/L: 15.3325 
 
 Surface and Volume Properties
  Accessible surface: 642.996  Positive charged surface: 295.521  Negative charged surface: 347.475  Volume: 369
  Hydrophobic surface: 593.65  Hydrophilic surface: 49.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.