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ASINEX-ZINC00871024

 MMsINC code: MMs00201794
Type: Neutral
Formula: C20H19N3O3S
SMILES:   S(CC(=O)N\N=C\c1cc(O)c(O)cc1)c1nc2c(cc(cc2)C)c(c1)C
InChI:   InChI=1/C20H19N3O3S/c1-12-3-5-16-15(7-12)13(2)8-20(22-16)27-11-19(26)23-21-10-14-4-6-17(24)18(25)9-14/h3-10,24-25H,11H2,1-2H3,(H,23,26)/b21-10+

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Potential Energy
Epot(MMFF94)=107.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -5.70973  SlogP: 3.50524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00355191  Sterimol/B1: 2.43444  Sterimol/B2: 2.54789  Sterimol/B3: 2.73423
  Sterimol/B4: 7.31468  Sterimol/L: 21.9468 
 
 Surface and Volume Properties
  Accessible surface: 681.473  Positive charged surface: 403.463  Negative charged surface: 272.699  Volume: 355.5
  Hydrophobic surface: 449.1  Hydrophilic surface: 232.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.