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ASINEX-ZINC01332699

MMsINC code: MMs00238067

Type: Neutral
Formula: C21H20N4O2S
SMILES:   S(CC(=O)Nc1cc(NC(=O)C)ccc1)c1nc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C21H20N4O2S/c1-13(26)22-15-5-4-6-16(11-15)23-19(27)12-28-21-17-7-2-3-8-18(17)24-20(25-21)14-9-10-14/h2-8,11,14H,9-10,12H2,1H3,(H,22,26)(H,23,27)

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Potential Energy
Epot(MMFF94)=98.9171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -5.96675  SlogP: 4.1964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209001  Sterimol/B1: 2.53311  Sterimol/B2: 4.22856  Sterimol/B3: 4.98488
  Sterimol/B4: 6.72073  Sterimol/L: 20.8249 
 
 Surface and Volume Properties
  Accessible surface: 681.651  Positive charged surface: 394.63  Negative charged surface: 281.439  Volume: 366.875
  Hydrophobic surface: 485.855  Hydrophilic surface: 195.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.