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ASINEX-ZINC00934191

 MMsINC code: MMs00226247
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-/m1/s1

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Potential Energy
Epot(MMFF94)=105.006 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: 0.23225  Sterimol/B1: 2.18431  Sterimol/B2: 2.71824  Sterimol/B3: 6.6743
  Sterimol/B4: 9.83642  Sterimol/L: 16.5755 
 
 Surface and Volume Properties
  Accessible surface: 677.13  Positive charged surface: 437.107  Negative charged surface: 205.466  Volume: 407.75
  Hydrophobic surface: 559.261  Hydrophilic surface: 117.869
 
 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.