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IBS-ZINC00508354

 MMsINC code: MMs01743195
Type: Neutral
Formula: C14H12N4O3S
SMILES:   s1cnnc1NC(=O)CCCN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C14H12N4O3S/c19-11(16-14-17-15-8-22-14)6-3-7-18-12(20)9-4-1-2-5-10(9)13(18)21/h1-2,4-5,8H,3,6-7H2,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=37.3353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.341 g/mol  logS: -3.95306  SlogP: 1.553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596937  Sterimol/B1: 2.97838  Sterimol/B2: 3.30698  Sterimol/B3: 4.6885
  Sterimol/B4: 4.88878  Sterimol/L: 18.0282 
 
 Surface and Volume Properties
  Accessible surface: 538.845  Positive charged surface: 292.657  Negative charged surface: 246.188  Volume: 270.875
  Hydrophobic surface: 333.609  Hydrophilic surface: 205.236
 
 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.