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ASINEX-ZINC01332378

 MMsINC code: MMs00237867
Type: Neutral
Formula: C21H21ClN4OS
SMILES:   Clc1cc(ccc1)C(=O)N1CCN(CC1)c1ncnc2sc3CCCCc3c12
InChI:   InChI=1/C21H21ClN4OS/c22-15-5-3-4-14(12-15)21(27)26-10-8-25(9-11-26)19-18-16-6-1-2-7-17(16)28-20(18)24-13-23-19/h3-5,12-13H,1-2,6-11H2

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Potential Energy
Epot(MMFF94)=142.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.945 g/mol  logS: -6.59776  SlogP: 4.18584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10982  Sterimol/B1: 2.35044  Sterimol/B2: 2.91287  Sterimol/B3: 5.91893
  Sterimol/B4: 8.24706  Sterimol/L: 17.5306 
 
 Surface and Volume Properties
  Accessible surface: 632.186  Positive charged surface: 383.491  Negative charged surface: 245.42  Volume: 374.25
  Hydrophobic surface: 524.308  Hydrophilic surface: 107.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.