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CHEMBLOCK-ZINC00067135

 MMsINC code: MMs00493294
Type: Neutral
Formula: C13H10N4O3S
SMILES:   S(CC(=O)c1cc(O)c(O)cc1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C13H10N4O3S/c18-8-2-1-7(3-9(8)19)10(20)4-21-13-11-12(15-5-14-11)16-6-17-13/h1-3,5-6,18-19H,4H2,(H,14,15,16,17)

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Potential Energy
Epot(MMFF94)=72.0261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.314 g/mol  logS: -4.17995  SlogP: 1.7391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00480093  Sterimol/B1: 2.32395  Sterimol/B2: 2.4248  Sterimol/B3: 3.77426
  Sterimol/B4: 4.97093  Sterimol/L: 16.5256 
 
 Surface and Volume Properties
  Accessible surface: 508.659  Positive charged surface: 332.316  Negative charged surface: 176.344  Volume: 254.5
  Hydrophobic surface: 235.158  Hydrophilic surface: 273.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.