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ANALYTICONDISCOVERY-ZINC03840292

 MMsINC code: MMs00027130
Type: Neutral
Formula: C20H19N3O4S
SMILES:   s1cccc1C(=O)NC1CC2N(CC1)C(=O)N(C2=O)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C20H19N3O4S/c1-12(24)13-4-2-5-15(10-13)23-19(26)16-11-14(7-8-22(16)20(23)27)21-18(25)17-6-3-9-28-17/h2-6,9-10,14,16H,7-8,11H2,1H3,(H,21,25)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -4.36415  SlogP: 2.6803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615846  Sterimol/B1: 2.93401  Sterimol/B2: 3.65314  Sterimol/B3: 4.20245
  Sterimol/B4: 6.09499  Sterimol/L: 19.4319 
 
 Surface and Volume Properties
  Accessible surface: 627.151  Positive charged surface: 333.671  Negative charged surface: 293.48  Volume: 353.875
  Hydrophobic surface: 490.42  Hydrophilic surface: 136.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.