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NCID-ZINC01727104

 MMsINC code: MMs02350733
Type: Neutral
Formula: C9H9N3O2S2
SMILES:   s1cc(nc1-c1nc(sc1)CCN)C(O)=O
InChI:   InChI=1/C9H9N3O2S2/c10-2-1-7-11-5(3-15-7)8-12-6(4-16-8)9(13)14/h3-4H,1-2,10H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=35.0439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.322 g/mol  logS: -1.45913  SlogP: 1.46597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028176  Sterimol/B1: 2.64499  Sterimol/B2: 2.72013  Sterimol/B3: 2.84498
  Sterimol/B4: 6.01059  Sterimol/L: 15.1536 
 
 Surface and Volume Properties
  Accessible surface: 458.9  Positive charged surface: 251.618  Negative charged surface: 207.282  Volume: 210.5
  Hydrophobic surface: 256.598  Hydrophilic surface: 202.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.