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PUBCHEM-ZINC06293724

 MMsINC code: MMs03661285
Type: Neutral
Formula: C23H23N3O3S
SMILES:   S(CC(NC(=O)C)C(=O)NCc1cccnc1)c1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C23H23N3O3S/c1-17(27)26-22(23(28)25-15-18-6-5-13-24-14-18)16-30-21-11-9-20(10-12-21)29-19-7-3-2-4-8-19/h2-14,22H,15-16H2,1H3,(H,25,28)(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -5.05125  SlogP: 4.0535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102142  Sterimol/B1: 2.0898  Sterimol/B2: 3.0713  Sterimol/B3: 5.84378
  Sterimol/B4: 12.1766  Sterimol/L: 16.2854 
 
 Surface and Volume Properties
  Accessible surface: 736.243  Positive charged surface: 461.251  Negative charged surface: 274.992  Volume: 402.5
  Hydrophobic surface: 617.329  Hydrophilic surface: 118.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.