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IFLAB-ZINC04337384

 MMsINC code: MMs02042985
Type: Neutral
Formula: C19H21N3O5S
SMILES:   s1cccc1C(=O)N1CCOC1CNC(=O)C(=O)NCc1ccccc1OC
InChI:   InChI=1/C19H21N3O5S/c1-26-14-6-3-2-5-13(14)11-20-17(23)18(24)21-12-16-22(8-9-27-16)19(25)15-7-4-10-28-15/h2-7,10,16H,8-9,11-12H2,1H3,(H,20,23)(H,21,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -3.56732  SlogP: 1.2542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070415  Sterimol/B1: 3.26755  Sterimol/B2: 3.4026  Sterimol/B3: 4.4073
  Sterimol/B4: 7.86815  Sterimol/L: 17.1393 
 
 Surface and Volume Properties
  Accessible surface: 677.397  Positive charged surface: 430.765  Negative charged surface: 246.632  Volume: 361.375
  Hydrophobic surface: 540.488  Hydrophilic surface: 136.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.