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ASINEX-ZINC00878227

 MMsINC code: MMs00204743
Type: Neutral
Formula: C21H17ClN4OS3
SMILES:   Clc1ccc(cc1)-c1nc(sc1)NC(=O)CSc1ncnc2sc3CCCCc3c12
InChI:   InChI=1/C21H17ClN4OS3/c22-13-7-5-12(6-8-13)15-9-29-21(25-15)26-17(27)10-28-19-18-14-3-1-2-4-16(14)30-20(18)24-11-23-19/h5-9,11H,1-4,10H2,(H,25,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.045 g/mol  logS: -9.57141  SlogP: 6.07774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00582368  Sterimol/B1: 2.94631  Sterimol/B2: 2.97411  Sterimol/B3: 5.48
  Sterimol/B4: 5.72833  Sterimol/L: 22.9755 
 
 Surface and Volume Properties
  Accessible surface: 714.686  Positive charged surface: 388.478  Negative charged surface: 320.673  Volume: 405.25
  Hydrophobic surface: 563.629  Hydrophilic surface: 151.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.