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ENAMINE-ZINC05017299

 MMsINC code: MMs01575131
Type: Neutral
Formula: C11H14N4O2S2
SMILES:   s1cccc1-c1nc(SCC(=O)NCCOC)[nH]n1
InChI:   InChI=1/C11H14N4O2S2/c1-17-5-4-12-9(16)7-19-11-13-10(14-15-11)8-3-2-6-18-8/h2-3,6H,4-5,7H2,1H3,(H,12,16)(H,13,14,15)

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Potential Energy
Epot(MMFF94)=45.1223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.391 g/mol  logS: -4.22994  SlogP: 1.3879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152154  Sterimol/B1: 2.38669  Sterimol/B2: 3.12309  Sterimol/B3: 3.43856
  Sterimol/B4: 7.44604  Sterimol/L: 17.0253 
 
 Surface and Volume Properties
  Accessible surface: 554.585  Positive charged surface: 356.566  Negative charged surface: 198.018  Volume: 261.125
  Hydrophobic surface: 379.723  Hydrophilic surface: 174.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.