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PUBCHEM-ZINC02141324

 MMsINC code: MMs02876111
Type: Neutral
Formula: C16H18N2O3S3
SMILES:   s1c(C)c(nc1NC(=O)CSC(=S)OCC)-c1ccc(OC)cc1
InChI:   InChI=1/C16H18N2O3S3/c1-4-21-16(22)23-9-13(19)17-15-18-14(10(2)24-15)11-5-7-12(20-3)8-6-11/h5-8H,4,9H2,1-3H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.529 g/mol  logS: -6.85379  SlogP: 4.12022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108618  Sterimol/B1: 2.94225  Sterimol/B2: 2.95814  Sterimol/B3: 4.53398
  Sterimol/B4: 4.92542  Sterimol/L: 23.3087 
 
 Surface and Volume Properties
  Accessible surface: 655.806  Positive charged surface: 386.695  Negative charged surface: 269.111  Volume: 339.5
  Hydrophobic surface: 447.858  Hydrophilic surface: 207.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.