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PUBCHEM-ZINC06863447

 MMsINC code: MMs03881683
Type: Neutral
Formula: C13H9N3O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)c1occc1)C(=O)N
InChI:   InChI=1/C13H9N3O3S/c14-11(17)7-3-4-8-10(6-7)20-13(15-8)16-12(18)9-2-1-5-19-9/h1-6H,(H2,14,17)(H,15,16,18)

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Potential Energy
Epot(MMFF94)=39.8933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.299 g/mol  logS: -4.64541  SlogP: 2.2405  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.20769e-08  Sterimol/B1: 2.17962  Sterimol/B2: 2.19038  Sterimol/B3: 3.23127
  Sterimol/B4: 4.93812  Sterimol/L: 17.5166 
 
 Surface and Volume Properties
  Accessible surface: 491.258  Positive charged surface: 245.695  Negative charged surface: 245.562  Volume: 242.5
  Hydrophobic surface: 302.357  Hydrophilic surface: 188.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.