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ASINEX-ZINC00908092

 MMsINC code: MMs00215815
Type: Tautomer
Formula: C25H23N3O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=
O)c1ccccc1
InChI:   InChI=1/C25H23N3O5S/c1-27(2)34(32,33)20-12-10-19(11-13-20)23(29)21-22(18-8-4-3-5-9-18)28(25(31)24(21)30)16-17-7-6-14-26-15-17/h3-15,22,29H,16H2,1-2H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.541 g/mol  logS: -4.28592  SlogP: 3.3157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11197  Sterimol/B1: 2.47368  Sterimol/B2: 5.31944  Sterimol/B3: 6.07564
  Sterimol/B4: 7.99714  Sterimol/L: 17.1442 
 
 Surface and Volume Properties
  Accessible surface: 718.498  Positive charged surface: 441.746  Negative charged surface: 276.752  Volume: 432.875
  Hydrophobic surface: 560.744  Hydrophilic surface: 157.754
 
 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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Parent related molecule:


MMs00215812
ASINEX-ZINC00908092