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PUBCHEM-ZINC00559981

 MMsINC code: MMs02703120
Type: Neutral
Formula: C16H17N3O3S
SMILES:   S=C(Nc1nccc(c1)C)NC(=O)c1c(OC)cccc1OC
InChI:   InChI=1/C16H17N3O3S/c1-10-7-8-17-13(9-10)18-16(23)19-15(20)14-11(21-2)5-4-6-12(14)22-3/h4-9H,1-3H3,(H2,17,18,19,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -4.44616  SlogP: 2.53402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656794  Sterimol/B1: 2.42472  Sterimol/B2: 5.77295  Sterimol/B3: 5.84075
  Sterimol/B4: 6.0268  Sterimol/L: 17.0022 
 
 Surface and Volume Properties
  Accessible surface: 586.313  Positive charged surface: 409.709  Negative charged surface: 176.604  Volume: 303.875
  Hydrophobic surface: 457.868  Hydrophilic surface: 128.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.