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ASINEX-ZINC00780205

 MMsINC code: MMs00160107
Type: Neutral
Formula: C20H27N5O4S
SMILES:   S(=O)(=O)(N(C)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C)C)C)c(OCC)
cc1
InChI:   InChI=1/C20H27N5O4S/c1-8-29-14-10-9-12(30(27,28)24(5)6)11-13(14)18-21-15-16(19(26)22-18)25(7)23-17(15)20(2,3)4/h9-11H,8H2,1-7H3,(H,21,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.533 g/mol  logS: -3.65217  SlogP: 2.5475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578544  Sterimol/B1: 2.57094  Sterimol/B2: 3.62017  Sterimol/B3: 3.77336
  Sterimol/B4: 10.2477  Sterimol/L: 16.5677 
 
 Surface and Volume Properties
  Accessible surface: 657.622  Positive charged surface: 469.245  Negative charged surface: 188.377  Volume: 400.75
  Hydrophobic surface: 464.138  Hydrophilic surface: 193.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.