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ASINEX-ZINC02764904

 MMsINC code: MMs00277689
Type: Neutral
Formula: C20H19N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1ccncc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H19N3O3S/c24-20(17-7-9-21-10-8-17)22-11-13-23(14-12-22)27(25,26)19-6-5-16-3-1-2-4-18(16)15-19/h1-10,15H,11-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -3.9015  SlogP: 2.3815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903879  Sterimol/B1: 3.28908  Sterimol/B2: 3.3038  Sterimol/B3: 5.43146
  Sterimol/B4: 6.53022  Sterimol/L: 16.7998 
 
 Surface and Volume Properties
  Accessible surface: 604.447  Positive charged surface: 372.411  Negative charged surface: 221.704  Volume: 343.625
  Hydrophobic surface: 502.241  Hydrophilic surface: 102.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.