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ENAMINE-ZINC06938747

 MMsINC code: MMs01714281
Type: Neutral
Formula: C11H10N2O2S
SMILES:   s1ccnc1NC(=O)c1ccc(cc1)CO
InChI:   InChI=1/C11H10N2O2S/c14-7-8-1-3-9(4-2-8)10(15)13-11-12-5-6-16-11/h1-6,14H,7H2,(H,12,13,15)

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Potential Energy
Epot(MMFF94)=46.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.279 g/mol  logS: -2.59726  SlogP: 2.1541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010563  Sterimol/B1: 2.14097  Sterimol/B2: 2.70718  Sterimol/B3: 3.02187
  Sterimol/B4: 4.86189  Sterimol/L: 15.4465 
 
 Surface and Volume Properties
  Accessible surface: 433.093  Positive charged surface: 253.702  Negative charged surface: 179.391  Volume: 208.125
  Hydrophobic surface: 301.829  Hydrophilic surface: 131.264
 
 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.