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MAYBRIDGE-ZINC01040027

 MMsINC code: MMs02153512
Type: Neutral
Formula: C19H16N4O2S
SMILES:   S(C)c1cc(N2c3nc[nH]c3C(=O)N(Cc3ccccc3)C2=O)ccc1
InChI:   InChI=1/C19H16N4O2S/c1-26-15-9-5-8-14(10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.429 g/mol  logS: -5.40748  SlogP: 4.3121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12295  Sterimol/B1: 2.72933  Sterimol/B2: 3.36784  Sterimol/B3: 5.05297
  Sterimol/B4: 8.58037  Sterimol/L: 15.2521 
 
 Surface and Volume Properties
  Accessible surface: 600.507  Positive charged surface: 348.957  Negative charged surface: 251.551  Volume: 331.375
  Hydrophobic surface: 452.79  Hydrophilic surface: 147.717
 
 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.