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NANOSIN-ZINC01882558

 MMsINC code: MMs02199690
Type: Neutral
Formula: C6H6N2S2-2
SMILES:   [S-]c1cc([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/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.26 g/mol  logS: -3.1302  SlogP: 0.6626  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.11769e-08  Sterimol/B1: 2.34809  Sterimol/B2: 2.34821  Sterimol/B3: 2.56921
  Sterimol/B4: 5.38125  Sterimol/L: 10.2582 
 
 Surface and Volume Properties
  Accessible surface: 330.949  Positive charged surface: 130.806  Negative charged surface: 200.143  Volume: 147.125
  Hydrophobic surface: 91.6554  Hydrophilic surface: 239.2936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 2  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


MMs02199691
NANOSIN-ZINC01882558