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ASINEX-ZINC04999644

 MMsINC code: MMs00428567
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1cccc1C\N=C(/C)\C1/C(/NN(C1=O)c1ccc(OC)cc1)=C/C(OC)=O
InChI:   InChI=1/C20H21N3O4S/c1-13(21-12-16-5-4-10-28-16)19-17(11-18(24)27-3)22-23(20(19)25)14-6-8-15(26-2)9-7-14/h4-11,19,22H,12H2,1-3H3/b17-11-,21-13+/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -4.12156  SlogP: 3.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245886  Sterimol/B1: 2.30847  Sterimol/B2: 3.46906  Sterimol/B3: 8.30415
  Sterimol/B4: 9.38856  Sterimol/L: 15.5646 
 
 Surface and Volume Properties
  Accessible surface: 674.1  Positive charged surface: 426.557  Negative charged surface: 247.543  Volume: 368.75
  Hydrophobic surface: 587.027  Hydrophilic surface: 87.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00428568
ASINEX-ZINC04999644