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IFLAB-ZINC04314541

 MMsINC code: MMs02038897
Type: Neutral
Formula: C14H13N3O3S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(=O)C)C1=NC(=O)NC=C1
InChI:   InChI=1/C14H13N3O3S/c1-9(18)10-2-4-11(5-3-10)16-12(19)8-21-13-6-7-15-14(20)17-13/h2-7H,8H2,1H3,(H,16,19)(H,15,17,20)

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Potential Energy
Epot(MMFF94)=51.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.342 g/mol  logS: -4.02314  SlogP: 2.1963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113398  Sterimol/B1: 2.50685  Sterimol/B2: 2.92391  Sterimol/B3: 3.92234
  Sterimol/B4: 4.03528  Sterimol/L: 18.7335 
 
 Surface and Volume Properties
  Accessible surface: 541.473  Positive charged surface: 291.465  Negative charged surface: 250.008  Volume: 269.25
  Hydrophobic surface: 320.49  Hydrophilic surface: 220.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.