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ASINEX-ZINC00179416

 MMsINC code: MMs00085844
Type: Neutral
Formula: C14H17NOS2
SMILES:   S\1c2c(N(CC)/C/1=C/C(=S)CC)cc(OC)cc2
InChI:   InChI=1/C14H17NOS2/c1-4-11(17)9-14-15(5-2)12-8-10(16-3)6-7-13(12)18-14/h6-9H,4-5H2,1-3H3/b14-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.428 g/mol  logS: -4.6855  SlogP: 4.2485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261185  Sterimol/B1: 2.6788  Sterimol/B2: 2.79382  Sterimol/B3: 3.36314
  Sterimol/B4: 6.69501  Sterimol/L: 16.7583 
 
 Surface and Volume Properties
  Accessible surface: 503.72  Positive charged surface: 332.555  Negative charged surface: 171.165  Volume: 267.5
  Hydrophobic surface: 366.662  Hydrophilic surface: 137.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.