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PUBCHEM-ZINC04099758

 MMsINC code: MMs03091493
Type: Neutral
Formula: C15H19NOS2
SMILES:   s1cccc1C1NC(C(C)C(O)C1C)c1sccc1
InChI:   InChI=1/C15H19NOS2/c1-9-13(11-5-3-7-18-11)16-14(10(2)15(9)17)12-6-4-8-19-12/h3-10,13-17H,1-2H3/t9-,10-,13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.455 g/mol  logS: -3.26  SlogP: 4.0193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146382  Sterimol/B1: 3.33865  Sterimol/B2: 3.43553  Sterimol/B3: 3.76643
  Sterimol/B4: 6.66784  Sterimol/L: 13.8583 
 
 Surface and Volume Properties
  Accessible surface: 494.312  Positive charged surface: 261.866  Negative charged surface: 232.446  Volume: 278.5
  Hydrophobic surface: 416.04  Hydrophilic surface: 78.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03091494
PUBCHEM-ZINC04099758