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IBS-ZINC00545686

 MMsINC code: MMs01752340
Type: Neutral
Formula: C14H13N3OS2
SMILES:   s1c2c(nc1SCC(=O)n1nc(cc1C)C)cccc2
InChI:   InChI=1/C14H13N3OS2/c1-9-7-10(2)17(16-9)13(18)8-19-14-15-11-5-3-4-6-12(11)20-14/h3-7H,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=63.2687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.41 g/mol  logS: -4.83161  SlogP: 3.54214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00696574  Sterimol/B1: 2.07623  Sterimol/B2: 2.51211  Sterimol/B3: 2.51394
  Sterimol/B4: 7.22233  Sterimol/L: 16.8697 
 
 Surface and Volume Properties
  Accessible surface: 534.834  Positive charged surface: 283.525  Negative charged surface: 251.309  Volume: 275.375
  Hydrophobic surface: 420.012  Hydrophilic surface: 114.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.