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PUBCHEM-ZINC03378302

 MMsINC code: MMs03012805
Type: Neutral
Formula: C21H21N3O2S
SMILES:   s1cccc1C(=O)NC(Cc1ccccc1)C(=O)NCCc1ncccc1
InChI:   InChI=1/C21H21N3O2S/c25-20(23-13-11-17-9-4-5-12-22-17)18(15-16-7-2-1-3-8-16)24-21(26)19-10-6-14-27-19/h1-10,12,14,18H,11,13,15H2,(H,23,25)(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -4.06377  SlogP: 2.84304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346847  Sterimol/B1: 2.72218  Sterimol/B2: 2.97838  Sterimol/B3: 3.33849
  Sterimol/B4: 9.33267  Sterimol/L: 18.9376 
 
 Surface and Volume Properties
  Accessible surface: 656.659  Positive charged surface: 384.915  Negative charged surface: 271.745  Volume: 365.75
  Hydrophobic surface: 588.576  Hydrophilic surface: 68.083
 
 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.