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ENAMINE-ZINC03442016

 MMsINC code: MMs01444749
Type: Neutral
Formula: C10H10N2OS2
SMILES:   s1c2c(nc1CSCC(=O)N)cccc2
InChI:   InChI=1/C10H10N2OS2/c11-9(13)5-14-6-10-12-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H2,11,13)

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Potential Energy
Epot(MMFF94)=43.4496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.335 g/mol  logS: -3.14581  SlogP: 2.2812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452153  Sterimol/B1: 2.9238  Sterimol/B2: 3.50468  Sterimol/B3: 3.50945
  Sterimol/B4: 4.9872  Sterimol/L: 15.4734 
 
 Surface and Volume Properties
  Accessible surface: 450.225  Positive charged surface: 249.486  Negative charged surface: 200.738  Volume: 208.75
  Hydrophobic surface: 282.202  Hydrophilic surface: 168.023
 
 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: no related molecules available.