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PUBCHEM-ZINC06506626

MMsINC code: MMs03775494

Type: Neutral
Formula: C18H17N3O2S
SMILES:   S(CC(=O)c1ccc(NC(=O)C)cc1)c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C18H17N3O2S/c1-11-3-8-15-16(9-11)21-18(20-15)24-10-17(23)13-4-6-14(7-5-13)19-12(2)22/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.0577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -6.21034  SlogP: 3.80472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0056881  Sterimol/B1: 2.52806  Sterimol/B2: 2.7224  Sterimol/B3: 3.34918
  Sterimol/B4: 5.90491  Sterimol/L: 20.7432 
 
 Surface and Volume Properties
  Accessible surface: 612.686  Positive charged surface: 349.439  Negative charged surface: 263.248  Volume: 317.875
  Hydrophobic surface: 440.254  Hydrophilic surface: 172.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.