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MAYBRIDGE-ZINC00144294

 MMsINC code: MMs02140248
Type: Neutral
Formula: C11H14N2S
SMILES:   S(Cc1ccccc1)C=1NC(CN=1)C
InChI:   InChI=1/C11H14N2S/c1-9-7-12-11(13-9)14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=23.6465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.313 g/mol  logS: -3.14967  SlogP: 2.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539566  Sterimol/B1: 2.95803  Sterimol/B2: 3.09516  Sterimol/B3: 3.58909
  Sterimol/B4: 4.45019  Sterimol/L: 14.8274 
 
 Surface and Volume Properties
  Accessible surface: 438.204  Positive charged surface: 289.97  Negative charged surface: 148.235  Volume: 208.625
  Hydrophobic surface: 334.507  Hydrophilic surface: 103.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.