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ASINEX-ZINC00907657

 MMsINC code: MMs00215575
Type: Neutral
Formula: C20H22ClN5OS
SMILES:   Clc1ccc(NC(=O)CSc2nnc(n2CC)CNc2ccc(cc2)C)cc1
InChI:   InChI=1/C20H22ClN5OS/c1-3-26-18(12-22-16-8-4-14(2)5-9-16)24-25-20(26)28-13-19(27)23-17-10-6-15(21)7-11-17/h4-11,22H,3,12-13H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.949 g/mol  logS: -6.42856  SlogP: 5.13552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246752  Sterimol/B1: 2.24999  Sterimol/B2: 3.28643  Sterimol/B3: 3.67605
  Sterimol/B4: 7.29989  Sterimol/L: 24.4567 
 
 Surface and Volume Properties
  Accessible surface: 716.53  Positive charged surface: 393.386  Negative charged surface: 323.144  Volume: 386.125
  Hydrophobic surface: 562.178  Hydrophilic surface: 154.352
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.