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NANOSIN-ZINC01882558

 MMsINC code: MMs02199691
Type: Tautomer
Formula: C6H8N2S2
SMILES:   Sc1cc(S)c(N)cc1N
InChI:   InChI=1/C6H8N2S2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.276 g/mol  logS: -2.8626  SlogP: 1.4284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299094  Sterimol/B1: 2.25339  Sterimol/B2: 2.52384  Sterimol/B3: 2.55683
  Sterimol/B4: 5.32143  Sterimol/L: 9.82515 
 
 Surface and Volume Properties
  Accessible surface: 338.283  Positive charged surface: 190.928  Negative charged surface: 147.355  Volume: 149.875
  Hydrophobic surface: 140.512  Hydrophilic surface: 197.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02199690
NANOSIN-ZINC01882558