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ASINEX-ZINC00934192

MMsINC code: MMs00226248

Type: Neutral
Formula: C21H25N5O5S
SMILES:   S(=O)(=O)(N(CC1OCCC1)Cc1cc(OC)ccc1)c1cc(OC)c(-n2nnnc2)cc1
InChI:   InChI=1/C21H25N5O5S/c1-29-17-6-3-5-16(11-17)13-25(14-18-7-4-10-31-18)32(27,28)19-8-9-20(21(12-19)30-2)26-15-22-23-24-26/h3,5-6,8-9,11-12,15,18H,4,7,10,13-14H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=112.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.527 g/mol  logS: -3.53057  SlogP: 2.3158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762779  Sterimol/B1: 2.25989  Sterimol/B2: 2.61592  Sterimol/B3: 5.4507
  Sterimol/B4: 9.86096  Sterimol/L: 17.7359 
 
 Surface and Volume Properties
  Accessible surface: 701.061  Positive charged surface: 466.209  Negative charged surface: 200.795  Volume: 408.125
  Hydrophobic surface: 598.289  Hydrophilic surface: 102.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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: 0

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Ions/Tautomers related molecules: no related molecules available.