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IBS-ZINC02207722

 MMsINC code: MMs01803052
Type: Neutral
Formula: C6H6N4O2S
SMILES:   S=C1NC2=C(NC(=O)N(C)C2=O)N1
InChI:   InChI=1/C6H6N4O2S/c1-10-4(11)2-3(9-6(10)12)8-5(13)7-2/h1H3,(H,9,12)(H2,7,8,13)

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Potential Energy
Epot(MMFF94)=5.14901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.206 g/mol  logS: -2.10664  SlogP: -1.1852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014907  Sterimol/B1: 2.33563  Sterimol/B2: 2.51303  Sterimol/B3: 3.44614
  Sterimol/B4: 4.40518  Sterimol/L: 12.0294 
 
 Surface and Volume Properties
  Accessible surface: 354.429  Positive charged surface: 211.877  Negative charged surface: 142.552  Volume: 153
  Hydrophobic surface: 86.0358  Hydrophilic surface: 268.3932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.