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NCID-ZINC01671297

 MMsINC code: MMs02307298
Type: Neutral
Formula: C7H9N4S2+
SMILES:   S(CSC)c1ncnc2[nH+]c[nH]c12
InChI:   InChI=1/C7H8N4S2/c1-12-4-13-7-5-6(9-2-8-5)10-3-11-7/h2-3H,4H2,1H3,(H,8,9,10,11)/p+1

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Potential Energy
Epot(MMFF94)=4.77994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.309 g/mol  logS: -3.47759  SlogP: 1.1846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713321  Sterimol/B1: 2.81103  Sterimol/B2: 3.42621  Sterimol/B3: 4.27795
  Sterimol/B4: 5.97641  Sterimol/L: 11.3346 
 
 Surface and Volume Properties
  Accessible surface: 392.116  Positive charged surface: 265.861  Negative charged surface: 126.255  Volume: 185.625
  Hydrophobic surface: 149.384  Hydrophilic surface: 242.732
 
 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


MMs02307299
NCID-ZINC01671297