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PUBCHEM-ZINC02857047

MMsINC code: MMs02941656

Type: Neutral
Formula: C17H21NO2S2
SMILES:   S(CCC(=O)NCCSCc1occc1)c1ccc(cc1)C
InChI:   InChI=1/C17H21NO2S2/c1-14-4-6-16(7-5-14)22-11-8-17(19)18-9-12-21-13-15-3-2-10-20-15/h2-7,10H,8-9,11-13H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.492 g/mol  logS: -5.44604  SlogP: 4.38622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123518  Sterimol/B1: 2.41019  Sterimol/B2: 3.03874  Sterimol/B3: 3.46169
  Sterimol/B4: 5.78349  Sterimol/L: 22.803 
 
 Surface and Volume Properties
  Accessible surface: 652.576  Positive charged surface: 377.468  Negative charged surface: 275.108  Volume: 327.25
  Hydrophobic surface: 521.446  Hydrophilic surface: 131.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.