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ASINEX-ZINC01340894

MMsINC code: MMs00239820

Type: Neutral
Formula: C19H17N3O3S
SMILES:   s1cccc1CNC(=O)c1cccnc1Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C19H17N3O3S/c1-25-19(24)13-6-8-14(9-7-13)22-17-16(5-2-10-20-17)18(23)21-12-15-4-3-11-26-15/h2-11H,12H2,1H3,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.8444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.429 g/mol  logS: -4.16075  SlogP: 3.8697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282029  Sterimol/B1: 2.96745  Sterimol/B2: 3.87367  Sterimol/B3: 4.08944
  Sterimol/B4: 5.93956  Sterimol/L: 21.0649 
 
 Surface and Volume Properties
  Accessible surface: 636.532  Positive charged surface: 392.068  Negative charged surface: 244.465  Volume: 337.375
  Hydrophobic surface: 539.742  Hydrophilic surface: 96.79
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.