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NCID-ZINC04775718

 MMsINC code: MMs02404248
Type: Neutral
Formula: C8H12N4O3S
SMILES:   SCC(=O)NC=1C(=O)N(C)C(=O)N(C)C=1N
InChI:   InChI=1/C8H12N4O3S/c1-11-6(9)5(10-4(13)3-16)7(14)12(2)8(11)15/h16H,3,9H2,1-2H3,(H,10,13)

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Potential Energy
Epot(MMFF94)=49.3125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.275 g/mol  logS: -1.47377  SlogP: -1.316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0526348  Sterimol/B1: 2.48224  Sterimol/B2: 3.05077  Sterimol/B3: 3.05312
  Sterimol/B4: 6.97938  Sterimol/L: 12.8918 
 
 Surface and Volume Properties
  Accessible surface: 430.444  Positive charged surface: 306.068  Negative charged surface: 124.376  Volume: 207.125
  Hydrophobic surface: 221.582  Hydrophilic surface: 208.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.