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AURORAFEINCHEMIE-ZINC05556385

 MMsINC code: MMs00476140
Type: Neutral
Formula: C14H16N2O3S
SMILES:   S1CC(N2C1c1c(cccc1)C2=O)C(=O)NCCOC
InChI:   InChI=1/C14H16N2O3S/c1-19-7-6-15-12(17)11-8-20-14-10-5-3-2-4-9(10)13(18)16(11)14/h2-5,11,14H,6-8H2,1H3,(H,15,17)/t11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -2.88408  SlogP: 1.1145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364122  Sterimol/B1: 2.26253  Sterimol/B2: 3.70856  Sterimol/B3: 4.08316
  Sterimol/B4: 4.91178  Sterimol/L: 16.7087 
 
 Surface and Volume Properties
  Accessible surface: 521.99  Positive charged surface: 363.503  Negative charged surface: 158.487  Volume: 268.375
  Hydrophobic surface: 407.306  Hydrophilic surface: 114.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.