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SPECS-ZINC04567310

 MMsINC code: MMs03939094
Type: Neutral
Formula: C22H21N3O3S
SMILES:   s1cccc1/C(=N\OCC(=O)Nc1ccccc1C(=O)NCc1ccccc1)/C
InChI:   InChI=1/C22H21N3O3S/c1-16(20-12-7-13-29-20)25-28-15-21(26)24-19-11-6-5-10-18(19)22(27)23-14-17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H,23,27)(H,24,26)/b25-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -5.64183  SlogP: 4.3238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264425  Sterimol/B1: 3.00476  Sterimol/B2: 4.56119  Sterimol/B3: 5.46723
  Sterimol/B4: 6.6138  Sterimol/L: 22.7941 
 
 Surface and Volume Properties
  Accessible surface: 727.24  Positive charged surface: 407.326  Negative charged surface: 319.914  Volume: 388
  Hydrophobic surface: 638.226  Hydrophilic surface: 89.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.