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PUBCHEM-ZINC03761492

 MMsINC code: MMs03073579
Type: Neutral
Formula: C20H21NO2S2
SMILES:   s1ccc(C)c1C(N1CCC(CC1)C(O)=O)c1c2c(sc1)cccc2
InChI:   InChI=1/C20H21NO2S2/c1-13-8-11-24-19(13)18(21-9-6-14(7-10-21)20(22)23)16-12-25-17-5-3-2-4-15(16)17/h2-5,8,11-12,14,18H,6-7,9-10H2,1H3,(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.525 g/mol  logS: -4.7965  SlogP: 5.25272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161985  Sterimol/B1: 2.81571  Sterimol/B2: 4.67865  Sterimol/B3: 5.66932
  Sterimol/B4: 6.19674  Sterimol/L: 15.5475 
 
 Surface and Volume Properties
  Accessible surface: 578.609  Positive charged surface: 313.011  Negative charged surface: 261.989  Volume: 344
  Hydrophobic surface: 486.296  Hydrophilic surface: 92.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.