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PUBCHEM-ZINC01915835

 MMsINC code: MMs02829720
Type: Neutral
Formula: C15H18N2O3S
SMILES:   S(C=1N(COCC)C(=O)NC(=O)C=1CC)c1ccccc1
InChI:   InChI=1/C15H18N2O3S/c1-3-12-13(18)16-15(19)17(10-20-4-2)14(12)21-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -4.18508  SlogP: 2.9461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.370882  Sterimol/B1: 2.29931  Sterimol/B2: 2.48327  Sterimol/B3: 6.75323
  Sterimol/B4: 8.87893  Sterimol/L: 12.2417 
 
 Surface and Volume Properties
  Accessible surface: 520.14  Positive charged surface: 315.274  Negative charged surface: 204.865  Volume: 286.125
  Hydrophobic surface: 341.891  Hydrophilic surface: 178.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.