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MAYBRIDGE-ZINC00066011

 MMsINC code: MMs02126716
Type: Neutral
Formula: C6H8N5S+
SMILES:   S(C)c1nc(nc2[nH+]c[nH]c12)N
InChI:   InChI=1/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)/p+1

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Potential Energy
Epot(MMFF94)=-24.3648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.231 g/mol  logS: -3.10283  SlogP: 0.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141142  Sterimol/B1: 2.37797  Sterimol/B2: 2.38011  Sterimol/B3: 2.82055
  Sterimol/B4: 6.59431  Sterimol/L: 10.8194 
 
 Surface and Volume Properties
  Accessible surface: 358.644  Positive charged surface: 262.897  Negative charged surface: 95.7464  Volume: 160.125
  Hydrophobic surface: 103.222  Hydrophilic surface: 255.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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: no related molecules available.