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PUBCHEM-ZINC00108632

 MMsINC code: MMs02633115
Type: Neutral
Formula: C13H11N5O3S
SMILES:   S(CC(O)c1ccc([N+](=O)[O-])cc1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C13H11N5O3S/c19-10(8-1-3-9(4-2-8)18(20)21)5-22-13-11-12(15-6-14-11)16-7-17-13/h1-4,6-7,10,19H,5H2,(H,14,15,16,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=80.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.329 g/mol  logS: -5.16019  SlogP: 2.1823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592738  Sterimol/B1: 2.46746  Sterimol/B2: 3.41624  Sterimol/B3: 4.7775
  Sterimol/B4: 5.46008  Sterimol/L: 17.0688 
 
 Surface and Volume Properties
  Accessible surface: 528.055  Positive charged surface: 304.452  Negative charged surface: 223.603  Volume: 265.75
  Hydrophobic surface: 262.15  Hydrophilic surface: 265.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.