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PUBCHEM-ZINC03764003

 MMsINC code: MMs03074253
Type: Neutral
Formula: C19H19NO2S2
SMILES:   s1cccc1C(N1CC(CCC1)C(O)=O)c1c2c(sc1)cccc2
InChI:   InChI=1/C19H19NO2S2/c21-19(22)13-5-3-9-20(11-13)18(17-8-4-10-23-17)15-12-24-16-7-2-1-6-14(15)16/h1-2,4,6-8,10,12-13,18H,3,5,9,11H2,(H,21,22)/t13-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.498 g/mol  logS: -4.63603  SlogP: 4.9443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13276  Sterimol/B1: 2.38939  Sterimol/B2: 3.66202  Sterimol/B3: 5.87618
  Sterimol/B4: 7.85007  Sterimol/L: 13.8787 
 
 Surface and Volume Properties
  Accessible surface: 572.266  Positive charged surface: 305.687  Negative charged surface: 263.211  Volume: 328.25
  Hydrophobic surface: 482.251  Hydrophilic surface: 90.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.