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ASINEX-ZINC01357032

 MMsINC code: MMs00244701
Type: Neutral
Formula: C20H23N5O4S
SMILES:   S(=O)(=O)(N(CC1OCCC1)Cc1ccc(OC)cc1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C20H23N5O4S/c1-28-18-8-4-16(5-9-18)13-24(14-19-3-2-12-29-19)30(26,27)20-10-6-17(7-11-20)25-15-21-22-23-25/h4-11,15,19H,2-3,12-14H2,1H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.501 g/mol  logS: -3.48019  SlogP: 2.3072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710706  Sterimol/B1: 2.46841  Sterimol/B2: 3.05646  Sterimol/B3: 4.91036
  Sterimol/B4: 9.13995  Sterimol/L: 19.2936 
 
 Surface and Volume Properties
  Accessible surface: 652.364  Positive charged surface: 404.462  Negative charged surface: 213.826  Volume: 387
  Hydrophobic surface: 549.492  Hydrophilic surface: 102.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.