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NCID-ZINC00417653

 MMsINC code: MMs02217042
Type: Neutral
Formula: C16H17NOS2
SMILES:   s1cccc1\C=C\1/CN(C\C(=C\c2sccc2)\C/1O)C
InChI:   InChI=1/C16H17NOS2/c1-17-10-12(8-14-4-2-6-19-14)16(18)13(11-17)9-15-5-3-7-20-15/h2-9,16,18H,10-11H2,1H3/b12-8-,13-9+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.45 g/mol  logS: -3.61469  SlogP: 3.5829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901705  Sterimol/B1: 2.16983  Sterimol/B2: 3.17536  Sterimol/B3: 4.07178
  Sterimol/B4: 7.68827  Sterimol/L: 14.8768 
 
 Surface and Volume Properties
  Accessible surface: 521.442  Positive charged surface: 303.239  Negative charged surface: 218.202  Volume: 288.75
  Hydrophobic surface: 488.217  Hydrophilic surface: 33.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02217043
NCID-ZINC00417653