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CHEMDIV-ZINC00399498

 MMsINC code: MMs00849954
Type: Neutral
Formula: C8H11N3O2S
SMILES:   S(C)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C8H11N3O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=8.85837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.261 g/mol  logS: -2.65196  SlogP: 0.9574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185256  Sterimol/B1: 2.10614  Sterimol/B2: 2.41745  Sterimol/B3: 2.51134
  Sterimol/B4: 6.68733  Sterimol/L: 14.0732 
 
 Surface and Volume Properties
  Accessible surface: 422.027  Positive charged surface: 288.148  Negative charged surface: 133.879  Volume: 191.375
  Hydrophobic surface: 230.851  Hydrophilic surface: 191.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.