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PUBCHEM-ZINC06044585

 MMsINC code: MMs03511013
Type: Neutral
Formula: C20H20N2O2S
SMILES:   s1c2c(cc1C(N1CCCC1C(O)=O)c1ncc(cc1)C)cccc2
InChI:   InChI=1/C20H20N2O2S/c1-13-8-9-15(21-12-13)19(22-10-4-6-16(22)20(23)24)18-11-14-5-2-3-7-17(14)25-18/h2-3,5,7-9,11-12,16,19H,4,6,10H2,1H3,(H,23,24)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -4.28105  SlogP: 4.33862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136832  Sterimol/B1: 2.32376  Sterimol/B2: 3.56321  Sterimol/B3: 4.2649
  Sterimol/B4: 10.0604  Sterimol/L: 14.333 
 
 Surface and Volume Properties
  Accessible surface: 591.6  Positive charged surface: 369.172  Negative charged surface: 217.473  Volume: 335.875
  Hydrophobic surface: 523.097  Hydrophilic surface: 68.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.