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ASINEX-ZINC01364532

 MMsINC code: MMs00248143
Type: Neutral
Formula: C20H21N3OS
SMILES:   S(Cc1ccc(OC)cc1)c1nnc(n1Cc1ccccc1)C1CC1
InChI:   InChI=1/C20H21N3OS/c1-24-18-11-7-16(8-12-18)14-25-20-22-21-19(17-9-10-17)23(20)13-15-5-3-2-4-6-15/h2-8,11-12,17H,9-10,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -5.3805  SlogP: 5.0375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481318  Sterimol/B1: 3.22991  Sterimol/B2: 3.84964  Sterimol/B3: 5.73392
  Sterimol/B4: 5.87307  Sterimol/L: 18.0338 
 
 Surface and Volume Properties
  Accessible surface: 632.921  Positive charged surface: 395.844  Negative charged surface: 237.077  Volume: 347.25
  Hydrophobic surface: 513.535  Hydrophilic surface: 119.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.