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NCID-ZINC01650285

 MMsINC code: MMs02290031
Type: Neutral
Formula: C7H9N4S2+
SMILES:   S(C)c1nc(SC)nc2[nH+]c[nH]c12
InChI:   InChI=1/C7H8N4S2/c1-12-6-4-5(9-3-8-4)10-7(11-6)13-2/h3H,1-2H3,(H,8,9,10,11)/p+1

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Potential Energy
Epot(MMFF94)=-4.04633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.309 g/mol  logS: -4.40335  SlogP: 1.2158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024452  Sterimol/B1: 2.17558  Sterimol/B2: 2.37883  Sterimol/B3: 2.385
  Sterimol/B4: 8.19981  Sterimol/L: 11.4663 
 
 Surface and Volume Properties
  Accessible surface: 408.284  Positive charged surface: 265.202  Negative charged surface: 143.082  Volume: 184.875
  Hydrophobic surface: 185.162  Hydrophilic surface: 223.122
 
 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


MMs02290032
NCID-ZINC01650285