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ASINEX-ZINC00810693

 MMsINC code: MMs00175215
Type: Neutral
Formula: C19H21N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC1CC(=O)N(C1=O)c1cc(OC)ccc1
InChI:   InChI=1/C19H21N3O5S/c1-27-15-4-2-3-14(11-15)22-18(23)12-17(19(22)24)21-10-9-13-5-7-16(8-6-13)28(20,25)26/h2-8,11,17,21H,9-10,12H2,1H3,(H2,20,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -3.77235  SlogP: 0.80677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503112  Sterimol/B1: 2.3991  Sterimol/B2: 2.43681  Sterimol/B3: 5.70603
  Sterimol/B4: 7.72856  Sterimol/L: 20.5628 
 
 Surface and Volume Properties
  Accessible surface: 668.917  Positive charged surface: 402.427  Negative charged surface: 266.49  Volume: 356.75
  Hydrophobic surface: 449.136  Hydrophilic surface: 219.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs00175216
ASINEX-ZINC00810693