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ASINEX-ZINC01355715

 MMsINC code: MMs00244148
Type: Neutral
Formula: C24H21ClN4O3S
SMILES:   Clc1ccc(cc1)-c1n(Cc2occc2)c(SCC(=O)Nc2cc(NC(=O)C)ccc2)nc1
InChI:   InChI=1/C24H21ClN4O3S/c1-16(30)27-19-4-2-5-20(12-19)28-23(31)15-33-24-26-13-22(17-7-9-18(25)10-8-17)29(24)14-21-6-3-11-32-21/h2-13H,14-15H2,1H3,(H,27,30)(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.976 g/mol  logS: -8.36107  SlogP: 5.8004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421542  Sterimol/B1: 2.82252  Sterimol/B2: 3.87362  Sterimol/B3: 5.25187
  Sterimol/B4: 6.45457  Sterimol/L: 24.7088 
 
 Surface and Volume Properties
  Accessible surface: 766.008  Positive charged surface: 413.767  Negative charged surface: 352.242  Volume: 429.125
  Hydrophobic surface: 611.523  Hydrophilic surface: 154.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.