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ENAMINE-ZINC05506014

 MMsINC code: MMs01617882
Type: Neutral
Formula: C8H10N4O3S
SMILES:   S=C(NC=C1C(=O)N(C)C(=O)N(C)C1=O)N
InChI:   InChI=1/C8H10N4O3S/c1-11-5(13)4(3-10-7(9)16)6(14)12(2)8(11)15/h3H,1-2H3,(H3,9,10,16)

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Potential Energy
Epot(MMFF94)=-12.0315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.259 g/mol  logS: -1.75282  SlogP: -1.2461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152211  Sterimol/B1: 2.39581  Sterimol/B2: 2.43163  Sterimol/B3: 2.7648
  Sterimol/B4: 6.62061  Sterimol/L: 12.5131 
 
 Surface and Volume Properties
  Accessible surface: 416.566  Positive charged surface: 264.662  Negative charged surface: 151.904  Volume: 199.75
  Hydrophobic surface: 174.471  Hydrophilic surface: 242.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.