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ASINEX-ZINC04008605

 MMsINC code: MMs00295832
Type: Neutral
Formula: C13H13NOS2
SMILES:   s1c2c(nc1SC1CCCCC1=O)cccc2
InChI:   InChI=1/C13H13NOS2/c15-10-6-2-4-8-12(10)17-13-14-9-5-1-3-7-11(9)16-13/h1,3,5,7,12H,2,4,6,8H2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=42.5283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.385 g/mol  logS: -4.66055  SlogP: 3.9001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423731  Sterimol/B1: 3.1608  Sterimol/B2: 3.23553  Sterimol/B3: 4.03214
  Sterimol/B4: 4.03584  Sterimol/L: 14.6619 
 
 Surface and Volume Properties
  Accessible surface: 460.889  Positive charged surface: 257.389  Negative charged surface: 203.5  Volume: 238.125
  Hydrophobic surface: 370.984  Hydrophilic surface: 89.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.