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CHEMDIV-ZINC06798781

 MMsINC code: MMs01027141
Type: Neutral
Formula: C22H23ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)N2CC(CC(C2)C)C)cccc3)cc1
InChI:   InChI=1/C22H23ClN2OS/c1-14-11-15(2)13-25(12-14)22(26)20-21(18-5-3-4-6-19(18)24-20)27-17-9-7-16(23)8-10-17/h3-10,14-15,24H,11-13H2,1-2H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.958 g/mol  logS: -6.60508  SlogP: 6.0906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12054  Sterimol/B1: 3.60905  Sterimol/B2: 3.87307  Sterimol/B3: 4.60304
  Sterimol/B4: 8.46933  Sterimol/L: 15.3038 
 
 Surface and Volume Properties
  Accessible surface: 642.35  Positive charged surface: 355.279  Negative charged surface: 284.92  Volume: 378.75
  Hydrophobic surface: 567.022  Hydrophilic surface: 75.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.