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ASINEX-ZINC00626834

 MMsINC code: MMs00142877
Type: Ionized
Formula: C19H16N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC=
C
InChI:   InChI=1/C19H17N3O5S/c1-2-11-22-14-9-5-3-7-12(14)17(23)16(19(22)25)18(24)21-13-8-4-6-10-15(13)28(20,26)27/h2-10H,1,11H2,(H4,20,21,23,24,25,26,27)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.419 g/mol  logS: -4.53653  SlogP: 2.0986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120746  Sterimol/B1: 2.097  Sterimol/B2: 2.36856  Sterimol/B3: 7.25094
  Sterimol/B4: 8.65395  Sterimol/L: 16.497 
 
 Surface and Volume Properties
  Accessible surface: 613.321  Positive charged surface: 313.267  Negative charged surface: 300.053  Volume: 345
  Hydrophobic surface: 405.819  Hydrophilic surface: 207.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs00142876
ASINEX-ZINC00626834