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CHEMBRIDGE-ZINC01707257

 MMsINC code: MMs00695060
Type: Neutral
Formula: C9H11N2S2+
SMILES:   s1c2c(nc1SCC[NH3+])cccc2
InChI:   InChI=1/C9H10N2S2/c10-5-6-12-9-11-7-3-1-2-4-8(7)13-9/h1-4H,5-6,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.333 g/mol  logS: -3.3601  SlogP: 1.6303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147918  Sterimol/B1: 2.37981  Sterimol/B2: 2.38069  Sterimol/B3: 2.43111
  Sterimol/B4: 5.9346  Sterimol/L: 14.1609 
 
 Surface and Volume Properties
  Accessible surface: 419.016  Positive charged surface: 259.751  Negative charged surface: 159.265  Volume: 194.25
  Hydrophobic surface: 278.783  Hydrophilic surface: 140.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00695061
CHEMBRIDGE-ZINC01707257