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IFLAB-ZINC04517593

 MMsINC code: MMs02057159
Type: Neutral
Formula: C21H16N2O2S2
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3ccc(SC)cc3)ccc1O)cccc2
InChI:   InChI=1/C21H16N2O2S2/c1-26-15-9-6-13(7-10-15)20(25)22-14-8-11-18(24)16(12-14)21-23-17-4-2-3-5-19(17)27-21/h2-12,24H,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=104.32 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: 0.0151619  Sterimol/B1: 2.44641  Sterimol/B2: 3.99884  Sterimol/B3: 4.52181
  Sterimol/B4: 6.79595  Sterimol/L: 20.9535 
 
 Surface and Volume Properties
  Accessible surface: 653.241  Positive charged surface: 334.375  Negative charged surface: 318.865  Volume: 355.875
  Hydrophobic surface: 513.389  Hydrophilic surface: 139.852
 
 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.