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ENAMINE-ZINC03888757

 MMsINC code: MMs01529803
Type: Neutral
Formula: C10H13NS2
SMILES:   S1CCCSC1c1cc(N)ccc1
InChI:   InChI=1/C10H13NS2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1,3-4,7,10H,2,5-6,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.353 g/mol  logS: -3.29442  SlogP: 3.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078001  Sterimol/B1: 2.53908  Sterimol/B2: 3.66338  Sterimol/B3: 3.66369
  Sterimol/B4: 5.49156  Sterimol/L: 12.7419 
 
 Surface and Volume Properties
  Accessible surface: 405.822  Positive charged surface: 258.766  Negative charged surface: 147.055  Volume: 201.5
  Hydrophobic surface: 281.886  Hydrophilic surface: 123.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.