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ASINEX-ZINC00183408

 MMsINC code: MMs00087009
Type: Neutral
Formula: C10H11N3S2
SMILES:   s1c(nnc1N)CSCc1ccccc1
InChI:   InChI=1/C10H11N3S2/c11-10-13-12-9(15-10)7-14-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.351 g/mol  logS: -3.60913  SlogP: 3.0865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767862  Sterimol/B1: 2.9261  Sterimol/B2: 2.93746  Sterimol/B3: 4.13197
  Sterimol/B4: 4.51126  Sterimol/L: 15.296 
 
 Surface and Volume Properties
  Accessible surface: 458.777  Positive charged surface: 245.47  Negative charged surface: 213.307  Volume: 216.5
  Hydrophobic surface: 294.483  Hydrophilic surface: 164.294
 
 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.