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IFLAB-ZINC00213985

 MMsINC code: MMs01977507
Type: Neutral
Formula: C14H15N3OS
SMILES:   S(C(C)C)C1=Nc2c([nH]c3c2cccc3)C(=O)N1C
InChI:   InChI=1/C14H15N3OS/c1-8(2)19-14-16-11-9-6-4-5-7-10(9)15-12(11)13(18)17(14)3/h4-8,15H,1-3H3

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Potential Energy
Epot(MMFF94)=27.1982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.36 g/mol  logS: -4.23054  SlogP: 3.3826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388863  Sterimol/B1: 2.3249  Sterimol/B2: 2.9872  Sterimol/B3: 3.90894
  Sterimol/B4: 7.52951  Sterimol/L: 13.6045 
 
 Surface and Volume Properties
  Accessible surface: 488.849  Positive charged surface: 304.314  Negative charged surface: 178.575  Volume: 253.375
  Hydrophobic surface: 350.506  Hydrophilic surface: 138.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.