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IBS-ZINC01607792

 MMsINC code: MMs01771537
Type: Neutral
Formula: C11H12N2O2S2
SMILES:   s1c2c(nc1SCC(=O)NCCO)cccc2
InChI:   InChI=1/C11H12N2O2S2/c14-6-5-12-10(15)7-16-11-13-8-3-1-2-4-9(8)17-11/h1-4,14H,5-7H2,(H,12,15)

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Potential Energy
Epot(MMFF94)=39.8972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.361 g/mol  logS: -3.66316  SlogP: 1.4969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107498  Sterimol/B1: 2.6237  Sterimol/B2: 2.68912  Sterimol/B3: 3.89523
  Sterimol/B4: 4.24432  Sterimol/L: 17.0954 
 
 Surface and Volume Properties
  Accessible surface: 493.599  Positive charged surface: 288.575  Negative charged surface: 205.024  Volume: 235.875
  Hydrophobic surface: 322.395  Hydrophilic surface: 171.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.