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CHEMBLOCK-ZINC02959770

 MMsINC code: MMs00534666
Type: Neutral
Formula: C12H10N4O2S
SMILES:   S(CN1C(=O)c2c(cccc2)C1=O)c1[nH]nc(n1)C
InChI:   InChI=1/C12H10N4O2S/c1-7-13-12(15-14-7)19-6-16-10(17)8-4-2-3-5-9(8)11(16)18/h2-5H,6H2,1H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=46.5908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.304 g/mol  logS: -3.6485  SlogP: 1.45892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935403  Sterimol/B1: 2.25622  Sterimol/B2: 2.74222  Sterimol/B3: 4.12192
  Sterimol/B4: 7.04416  Sterimol/L: 12.5711 
 
 Surface and Volume Properties
  Accessible surface: 451.934  Positive charged surface: 257.046  Negative charged surface: 194.888  Volume: 234.375
  Hydrophobic surface: 263.654  Hydrophilic surface: 188.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.