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MAYBRIDGE-ZINC04323190

 MMsINC code: MMs02165813
Type: Neutral
Formula: C11H15N3O2S2
SMILES:   s1cccc1C(O\N=C(/N)\CN1CCSCC1)=O
InChI:   InChI=1/C11H15N3O2S2/c12-10(8-14-3-6-17-7-4-14)13-16-11(15)9-2-1-5-18-9/h1-2,5H,3-4,6-8H2,(H2,12,13)

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Potential Energy
Epot(MMFF94)=107.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.392 g/mol  logS: -3.00561  SlogP: 1.2259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046547  Sterimol/B1: 3.13441  Sterimol/B2: 3.54706  Sterimol/B3: 3.75185
  Sterimol/B4: 6.10882  Sterimol/L: 15.1526 
 
 Surface and Volume Properties
  Accessible surface: 493.276  Positive charged surface: 309.224  Negative charged surface: 184.051  Volume: 251.5
  Hydrophobic surface: 350.631  Hydrophilic surface: 142.645
 
 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


MMs02165814
MAYBRIDGE-ZINC04323190