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ASINEX-ZINC04160955

 MMsINC code: MMs00312252
Type: Neutral
Formula: C18H20N6O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C18H20N6O2S/c25-27(26,18-8-6-17(7-9-18)24-15-19-20-21-24)23-12-10-22(11-13-23)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.464 g/mol  logS: -2.78152  SlogP: 1.4352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121241  Sterimol/B1: 3.59526  Sterimol/B2: 4.00433  Sterimol/B3: 4.47631
  Sterimol/B4: 7.33345  Sterimol/L: 17.096 
 
 Surface and Volume Properties
  Accessible surface: 612.312  Positive charged surface: 333.791  Negative charged surface: 244.229  Volume: 345.5
  Hydrophobic surface: 499.177  Hydrophilic surface: 113.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00312253
ASINEX-ZINC04160955