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ASINEX-ZINC00934232

 MMsINC code: MMs00226271
Type: Neutral
Formula: C25H27N5O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(OCC)cc1)Cc1ccc(OC)cc1)c1cc(C)c(-n2nnnc2)c
c1
InChI:   InChI=1/C25H27N5O4S/c1-4-34-23-11-7-21(8-12-23)17-29(16-20-5-9-22(33-3)10-6-20)35(31,32)24-13-14-25(19(2)15-24)30-18-26-27-28-30/h5-15,18H,4,16-17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.588 g/mol  logS: -5.09113  SlogP: 4.30192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101304  Sterimol/B1: 2.20463  Sterimol/B2: 3.46781  Sterimol/B3: 5.2527
  Sterimol/B4: 10.4006  Sterimol/L: 19.2129 
 
 Surface and Volume Properties
  Accessible surface: 749.659  Positive charged surface: 441.041  Negative charged surface: 276.193  Volume: 456.375
  Hydrophobic surface: 607.518  Hydrophilic surface: 142.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.