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IBS-ZINC00534401

 MMsINC code: MMs01748937
Type: Neutral
Formula: C16H13N5O2S
SMILES:   s1cccc1C(=O)Nc1nc2n(n1)C(CC(=O)N2)c1ccccc1
InChI:   InChI=1/C16H13N5O2S/c22-13-9-11(10-5-2-1-3-6-10)21-16(17-13)19-15(20-21)18-14(23)12-7-4-8-24-12/h1-8,11H,9H2,(H2,17,18,19,20,22,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=36.3404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.379 g/mol  logS: -4.85828  SlogP: 2.619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837984  Sterimol/B1: 2.6186  Sterimol/B2: 3.07245  Sterimol/B3: 5.06681
  Sterimol/B4: 7.23193  Sterimol/L: 16.0852 
 
 Surface and Volume Properties
  Accessible surface: 562.34  Positive charged surface: 280.422  Negative charged surface: 281.918  Volume: 293.75
  Hydrophobic surface: 393.464  Hydrophilic surface: 168.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.