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CHEMBRIDGE-ZINC03878691

 MMsINC code: MMs00755960
Type: Neutral
Formula: C13H13N3OS
SMILES:   S(C)c1nc(nc(N)c1C(=O)C)-c1ccccc1
InChI:   InChI=1/C13H13N3OS/c1-8(17)10-11(14)15-12(16-13(10)18-2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=38.6885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.333 g/mol  logS: -4.65047  SlogP: 2.6503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330614  Sterimol/B1: 2.1446  Sterimol/B2: 4.08276  Sterimol/B3: 4.53497
  Sterimol/B4: 6.41906  Sterimol/L: 14.2861 
 
 Surface and Volume Properties
  Accessible surface: 470.821  Positive charged surface: 258.379  Negative charged surface: 207.158  Volume: 244.25
  Hydrophobic surface: 322.289  Hydrophilic surface: 148.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.