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IBS-ZINC00317901

 MMsINC code: MMs01734796
Type: Neutral
Formula: C15H14N4O3S
SMILES:   s1c(nnc1NC(=O)CN1C(=O)c2c(cccc2)C1=O)CCC
InChI:   InChI=1/C15H14N4O3S/c1-2-5-12-17-18-15(23-12)16-11(20)8-19-13(21)9-6-3-4-7-10(9)14(19)22/h3-4,6-7H,2,5,8H2,1H3,(H,16,18,20)

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Potential Energy
Epot(MMFF94)=43.5299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.368 g/mol  logS: -4.57865  SlogP: 1.72527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475621  Sterimol/B1: 2.85171  Sterimol/B2: 4.00039  Sterimol/B3: 4.09886
  Sterimol/B4: 5.50779  Sterimol/L: 18.5172 
 
 Surface and Volume Properties
  Accessible surface: 563.471  Positive charged surface: 317.257  Negative charged surface: 246.214  Volume: 289.75
  Hydrophobic surface: 368.934  Hydrophilic surface: 194.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.