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APOLLO-ZINC00402539

 MMsINC code: MMs00048795
Type: Neutral
Formula: C9H13N3O2S
SMILES:   S(CC)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C9H13N3O2S/c1-3-14-8(13)6-5-11-9(15-4-2)12-7(6)10/h5H,3-4H2,1-2H3,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=8.16326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.288 g/mol  logS: -2.97917  SlogP: 1.3475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016626  Sterimol/B1: 2.06339  Sterimol/B2: 2.41608  Sterimol/B3: 2.50795
  Sterimol/B4: 7.25911  Sterimol/L: 14.9569 
 
 Surface and Volume Properties
  Accessible surface: 455.042  Positive charged surface: 327.172  Negative charged surface: 127.871  Volume: 208.375
  Hydrophobic surface: 246.477  Hydrophilic surface: 208.565
 
 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.