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IFLAB-ZINC04387951

 MMsINC code: MMs02051049
Type: Neutral
Formula: C9H11N3O2S2
SMILES:   s1cccc1/C(=N/N=C(\S)/N)/C(OCC)=O
InChI:   InChI=1/C9H11N3O2S2/c1-2-14-8(13)7(11-12-9(10)15)6-4-3-5-16-6/h3-5H,2H2,1H3,(H3,10,12,15)/b11-7+

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Potential Energy
Epot(MMFF94)=63.2213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.338 g/mol  logS: -3.85628  SlogP: 1.2598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219408  Sterimol/B1: 2.43413  Sterimol/B2: 2.90952  Sterimol/B3: 5.83941
  Sterimol/B4: 6.28525  Sterimol/L: 13.0395 
 
 Surface and Volume Properties
  Accessible surface: 476.592  Positive charged surface: 267.638  Negative charged surface: 208.953  Volume: 223.75
  Hydrophobic surface: 283.246  Hydrophilic surface: 193.346
 
 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.