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MAYBRIDGE-ZINC00140849

 MMsINC code: MMs02139473
Type: Neutral
Formula: C14H17FN4S2
SMILES:   S(Cc1cccc(CSC=2NCCN=2)c1F)C=1NCCN=1
InChI:   InChI=1/C14H17FN4S2/c15-12-10(8-20-13-16-4-5-17-13)2-1-3-11(12)9-21-14-18-6-7-19-14/h1-3H,4-9H2,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=24.4139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.448 g/mol  logS: -4.55502  SlogP: 2.7433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444953  Sterimol/B1: 2.49183  Sterimol/B2: 2.91237  Sterimol/B3: 3.75389
  Sterimol/B4: 8.0122  Sterimol/L: 17.8118 
 
 Surface and Volume Properties
  Accessible surface: 583.366  Positive charged surface: 421.181  Negative charged surface: 162.185  Volume: 291.625
  Hydrophobic surface: 382.894  Hydrophilic surface: 200.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.