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ASINEX-ZINC00934201

MMsINC code: MMs00226252

Type: Neutral
Formula: C21H25N5O5S
SMILES:   S(=O)(=O)(N(CC1OCCC1)Cc1ccc(OC)cc1)c1cc(OC)c(-n2nnnc2)cc1
InChI:   InChI=1/C21H25N5O5S/c1-29-17-7-5-16(6-8-17)13-25(14-18-4-3-11-31-18)32(27,28)19-9-10-20(21(12-19)30-2)26-15-22-23-24-26/h5-10,12,15,18H,3-4,11,13-14H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=112.898 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: 0.0671702  Sterimol/B1: 2.78798  Sterimol/B2: 3.00775  Sterimol/B3: 4.93648
  Sterimol/B4: 9.37917  Sterimol/L: 19.1057 
 
 Surface and Volume Properties
  Accessible surface: 694.104  Positive charged surface: 464.352  Negative charged surface: 195.211  Volume: 411.25
  Hydrophobic surface: 591.786  Hydrophilic surface: 102.318
 
 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.