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ASINEX-ZINC01573684

 MMsINC code: MMs00255325
Type: Neutral
Formula: C10H7NS2
SMILES:   s1c2c(nc1SCC#C)cccc2
InChI:   InChI=1/C10H7NS2/c1-2-7-12-10-11-8-5-3-4-6-9(8)13-10/h1,3-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.305 g/mol  logS: -4.61178  SlogP: 3.02161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00632431  Sterimol/B1: 2.37475  Sterimol/B2: 2.37536  Sterimol/B3: 3.77874
  Sterimol/B4: 4.1076  Sterimol/L: 14.8033 
 
 Surface and Volume Properties
  Accessible surface: 406.664  Positive charged surface: 164.262  Negative charged surface: 242.402  Volume: 189.75
  Hydrophobic surface: 307.473  Hydrophilic surface: 99.191
 
 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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Ions/Tautomers related molecules: no related molecules available.