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IBS-ZINC00553938

 MMsINC code: MMs01754935
Type: Neutral
Formula: C10H9N5O3S
SMILES:   S=C1NC(=O)C(=CNc2nc(cc(O)n2)C)C(=O)N1
InChI:   InChI=1/C10H9N5O3S/c1-4-2-6(16)13-9(12-4)11-3-5-7(17)14-10(19)15-8(5)18/h2-3H,1H3,(H2,11,12,13,16)(H2,14,15,17,18,19)

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Potential Energy
Epot(MMFF94)=-24.4501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.28 g/mol  logS: -3.42133  SlogP: -0.68268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00635783  Sterimol/B1: 2.33605  Sterimol/B2: 2.46701  Sterimol/B3: 2.49164
  Sterimol/B4: 6.48484  Sterimol/L: 15.8901 
 
 Surface and Volume Properties
  Accessible surface: 476.307  Positive charged surface: 245.843  Negative charged surface: 230.464  Volume: 225.125
  Hydrophobic surface: 153.829  Hydrophilic surface: 322.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.