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NCID-ZINC04714910

 MMsINC code: MMs02395847
Type: Neutral
Formula: C12H11N8S2+
SMILES:   S(CCSc1ncnc2[nH+]c[nH]c12)c1ncnc2[nH]cnc12
InChI:   InChI=1/C12H10N8S2/c1(21-11-7-9(15-3-13-7)17-5-19-11)2-22-12-8-10(16-4-14-8)18-6-20-12/h3-6H,1-2H2,(H,13,15,17,19)(H,14,16,18,20)/p+1

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Potential Energy
Epot(MMFF94)=24.5163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.408 g/mol  logS: -5.99427  SlogP: 1.3227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00399906  Sterimol/B1: 2.37164  Sterimol/B2: 2.38348  Sterimol/B3: 3.22517
  Sterimol/B4: 6.46859  Sterimol/L: 18.3116 
 
 Surface and Volume Properties
  Accessible surface: 556.011  Positive charged surface: 422.073  Negative charged surface: 133.939  Volume: 281.5
  Hydrophobic surface: 202.838  Hydrophilic surface: 353.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02395848
NCID-ZINC04714910