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NCID-ZINC01620463

 MMsINC code: MMs02268640
Type: Neutral
Formula: C12H17N2S2+
SMILES:   s1c2c(nc1SC[NH+](CC)CC)cccc2
InChI:   InChI=1/C12H16N2S2/c1-3-14(4-2)9-15-12-13-10-7-5-6-8-11(10)16-12/h5-8H,3-4,9H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.30139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.414 g/mol  logS: -3.92655  SlogP: 2.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147509  Sterimol/B1: 2.33811  Sterimol/B2: 3.65766  Sterimol/B3: 5.47037
  Sterimol/B4: 5.97329  Sterimol/L: 12.7464 
 
 Surface and Volume Properties
  Accessible surface: 456.568  Positive charged surface: 273.245  Negative charged surface: 183.324  Volume: 248.625
  Hydrophobic surface: 357.713  Hydrophilic surface: 98.855
 
 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


MMs02268641
NCID-ZINC01620463