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CHEMBRIDGE-ZINC00206240

 MMsINC code: MMs00595607
Type: Neutral
Formula: C11H12N2O2S
SMILES:   s1ccnc1NCc1ccc(OC)cc1O
InChI:   InChI=1/C11H12N2O2S/c1-15-9-3-2-8(10(14)6-9)7-13-11-12-4-5-16-11/h2-6,14H,7H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=38.9674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.295 g/mol  logS: -2.10904  SlogP: 2.7358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528214  Sterimol/B1: 2.66368  Sterimol/B2: 2.89978  Sterimol/B3: 3.74599
  Sterimol/B4: 5.00545  Sterimol/L: 15.8032 
 
 Surface and Volume Properties
  Accessible surface: 452.339  Positive charged surface: 299.536  Negative charged surface: 152.802  Volume: 216.875
  Hydrophobic surface: 351.66  Hydrophilic surface: 100.679
 
 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.