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ASINEX-ZINC00917472

 MMsINC code: MMs00219291
Type: Neutral
Formula: C20H20N4O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C20H20N4O3S/c1-2-18(15-7-4-3-5-8-15)19(25)23-16-9-11-17(12-10-16)28(26,27)24-20-21-13-6-14-22-20/h3-14,18H,2H2,1H3,(H,23,25)(H,21,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -5.29977  SlogP: 3.4097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772754  Sterimol/B1: 2.54429  Sterimol/B2: 2.61778  Sterimol/B3: 5.56385
  Sterimol/B4: 8.18615  Sterimol/L: 16.7458 
 
 Surface and Volume Properties
  Accessible surface: 646.413  Positive charged surface: 392.095  Negative charged surface: 254.318  Volume: 359.625
  Hydrophobic surface: 481.868  Hydrophilic surface: 164.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.