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FDA-ZINC00000780

 MMsINC code: MMs01724820
Type: Tautomer
Formula: C15H17NS2
SMILES:   s1cccc1C(c1sccc1)=C1CCCN(C1)C
InChI:   InChI=1/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=56.4843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.44 g/mol  logS: -3.3951  SlogP: 4.15439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126437  Sterimol/B1: 3.15381  Sterimol/B2: 3.97122  Sterimol/B3: 5.62079
  Sterimol/B4: 5.71835  Sterimol/L: 12.2862 
 
 Surface and Volume Properties
  Accessible surface: 492.602  Positive charged surface: 304.484  Negative charged surface: 188.119  Volume: 270
  Hydrophobic surface: 485.403  Hydrophilic surface: 7.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01724819
FDA-ZINC00000780