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ASINEX-ZINC04384938

 MMsINC code: MMs00329642
Type: Neutral
Formula: C20H19N3O3S
SMILES:   S(C(CC)C(=O)Nc1ccc(cc1)C(=O)C)C=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C20H19N3O3S/c1-3-17(19(26)21-14-10-8-13(9-11-14)12(2)24)27-20-22-16-7-5-4-6-15(16)18(25)23-20/h4-11,17H,3H2,1-2H3,(H,21,26)(H,22,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -6.07697  SlogP: 3.7706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149281  Sterimol/B1: 2.57089  Sterimol/B2: 4.16453  Sterimol/B3: 4.21326
  Sterimol/B4: 11.0989  Sterimol/L: 14.1956 
 
 Surface and Volume Properties
  Accessible surface: 626.808  Positive charged surface: 354.036  Negative charged surface: 272.772  Volume: 350.125
  Hydrophobic surface: 432.72  Hydrophilic surface: 194.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.