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IBS-ZINC04904369

 MMsINC code: MMs01907121
Type: Tautomer
Formula: C22H24N2O4S
SMILES:   s1cccc1C(=O)C=1C(N(CC2OCCC2)C(=O)C=1O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H24N2O4S/c1-23(2)15-9-7-14(8-10-15)19-18(20(25)17-6-4-12-29-17)21(26)22(27)24(19)13-16-5-3-11-28-16/h4,6-10,12,16,19,26H,3,5,11,13H2,1-2H3/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -4.2917  SlogP: 3.6669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.257241  Sterimol/B1: 2.09409  Sterimol/B2: 2.99276  Sterimol/B3: 6.55352
  Sterimol/B4: 10.1827  Sterimol/L: 14.3745 
 
 Surface and Volume Properties
  Accessible surface: 614.56  Positive charged surface: 440.863  Negative charged surface: 173.697  Volume: 382.375
  Hydrophobic surface: 502.246  Hydrophilic surface: 112.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01907119
IBS-ZINC04904369