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AURORAFEINCHEMIE-ZINC00087748

 MMsINC code: MMs00445797
Type: Neutral
Formula: C16H19NO2S
SMILES:   S(C=1C(=O)N(c2c(cccc2)C=1O)C)C1CCCCC1
InChI:   InChI=1/C16H19NO2S/c1-17-13-10-6-5-9-12(13)14(18)15(16(17)19)20-11-7-3-2-4-8-11/h5-6,9-11,18H,2-4,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -4.31185  SlogP: 3.9555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100758  Sterimol/B1: 2.18676  Sterimol/B2: 3.91238  Sterimol/B3: 4.17139
  Sterimol/B4: 7.28415  Sterimol/L: 14.655 
 
 Surface and Volume Properties
  Accessible surface: 500.557  Positive charged surface: 343.073  Negative charged surface: 157.484  Volume: 277.5
  Hydrophobic surface: 421.233  Hydrophilic surface: 79.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.