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IFLAB-ZINC04517378

 MMsINC code: MMs02057005
Type: Neutral
Formula: C21H16N2O2S2
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3ccccc3SC)ccc1O)cccc2
InChI:   InChI=1/C21H16N2O2S2/c1-26-18-8-4-2-6-14(18)20(25)22-13-10-11-17(24)15(12-13)21-23-16-7-3-5-9-19(16)27-21/h2-12,24H,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=120.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -7.38509  SlogP: 5.6431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245116  Sterimol/B1: 2.0924  Sterimol/B2: 2.29501  Sterimol/B3: 4.27746
  Sterimol/B4: 9.89357  Sterimol/L: 18.3964 
 
 Surface and Volume Properties
  Accessible surface: 642.857  Positive charged surface: 344.379  Negative charged surface: 298.478  Volume: 355.5
  Hydrophobic surface: 524.847  Hydrophilic surface: 118.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.