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PUBCHEM-ZINC02543550

 MMsINC code: MMs02897565
Type: Neutral
Formula: C17H13N3O2S
SMILES:   s1cccc1-c1nn(c-2c1C(=O)c1c-2cccc1)C(=O)N(C)C
InChI:   InChI=1/C17H13N3O2S/c1-19(2)17(22)20-15-10-6-3-4-7-11(10)16(21)13(15)14(18-20)12-8-5-9-23-12/h3-9H,1-2H3

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Potential Energy
Epot(MMFF94)=132.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.376 g/mol  logS: -4.67769  SlogP: 3.3527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203848  Sterimol/B1: 2.19952  Sterimol/B2: 2.71604  Sterimol/B3: 2.94982
  Sterimol/B4: 10.0284  Sterimol/L: 14.3917 
 
 Surface and Volume Properties
  Accessible surface: 536.363  Positive charged surface: 316.541  Negative charged surface: 219.823  Volume: 293.5
  Hydrophobic surface: 455.96  Hydrophilic surface: 80.403
 
 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.