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CHEMDIV-ZINC00303933

 MMsINC code: MMs00849307
Type: Neutral
Formula: C12H13N4S3+
SMILES:   s1c(SCc2[nH+]c3c(n2C)cccc3)nnc1SC
InChI:   InChI=1/C12H12N4S3/c1-16-9-6-4-3-5-8(9)13-10(16)7-18-12-15-14-11(17-2)19-12/h3-6H,7H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.462 g/mol  logS: -5.85667  SlogP: 3.4837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250286  Sterimol/B1: 2.11778  Sterimol/B2: 2.57896  Sterimol/B3: 4.3967
  Sterimol/B4: 6.62039  Sterimol/L: 18.2263 
 
 Surface and Volume Properties
  Accessible surface: 533.896  Positive charged surface: 287.625  Negative charged surface: 246.271  Volume: 273.5
  Hydrophobic surface: 343.747  Hydrophilic surface: 190.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00849308
CHEMDIV-ZINC00303933