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ASINEX-ZINC00789913

 MMsINC code: MMs00164546
Type: Neutral
Formula: C19H22N6O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)c
c1
InChI:   InChI=1/C19H22N6O5S/c1-22-17-16(18(27)23(2)19(22)28)24(12-20-17)11-15(26)21-13-5-7-14(8-6-13)31(29,30)25-9-3-4-10-25/h5-8,12H,3-4,9-11H2,1-2H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.488 g/mol  logS: -3.1507  SlogP: 1.2145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696546  Sterimol/B1: 2.94607  Sterimol/B2: 3.32434  Sterimol/B3: 5.95741
  Sterimol/B4: 6.44888  Sterimol/L: 19.881 
 
 Surface and Volume Properties
  Accessible surface: 693.53  Positive charged surface: 495.12  Negative charged surface: 198.41  Volume: 384
  Hydrophobic surface: 512.599  Hydrophilic surface: 180.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.