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CHEMBRIDGE-ZINC02140543

 MMsINC code: MMs00703024
Type: Neutral
Formula: C11H12N2O2S
SMILES:   s1c2c(nc1C(=O)NCCCO)cccc2
InChI:   InChI=1/C11H12N2O2S/c14-7-3-6-12-10(15)11-13-8-4-1-2-5-9(8)16-11/h1-2,4-5,14H,3,6-7H2,(H,12,15)

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Potential Energy
Epot(MMFF94)=39.1419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.295 g/mol  logS: -2.04717  SlogP: 1.4085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0095787  Sterimol/B1: 2.37434  Sterimol/B2: 2.37664  Sterimol/B3: 3.49564
  Sterimol/B4: 4.55173  Sterimol/L: 16.4642 
 
 Surface and Volume Properties
  Accessible surface: 464.506  Positive charged surface: 281.13  Negative charged surface: 183.376  Volume: 216.5
  Hydrophobic surface: 328.35  Hydrophilic surface: 136.156
 
 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.