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ACROSORGANICS-ZINC04520854

 MMsINC code: MMs00018290
Type: Neutral
Formula: C8H11N3O3S
SMILES:   s1cc(nc1N)/C(=N\OC)/C(OCC)=O
InChI:   InChI=1/C8H11N3O3S/c1-3-14-7(12)6(11-13-2)5-4-15-8(9)10-5/h4H,3H2,1-2H3,(H2,9,10)/b11-6-

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Potential Energy
Epot(MMFF94)=48.6363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.26 g/mol  logS: -1.99789  SlogP: 0.6389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195553  Sterimol/B1: 2.37507  Sterimol/B2: 2.37531  Sterimol/B3: 2.45213
  Sterimol/B4: 6.82073  Sterimol/L: 12.9022 
 
 Surface and Volume Properties
  Accessible surface: 451.615  Positive charged surface: 316.436  Negative charged surface: 135.179  Volume: 200.75
  Hydrophobic surface: 291.72  Hydrophilic surface: 159.895
 
 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.