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IFLAB-ZINC04496626

 MMsINC code: MMs02054567
Type: Neutral
Formula: C21H16N2O2S2
SMILES:   s1c2c(nc1-c1ccc(NC(=O)CSc3ccccc3)cc1O)cccc2
InChI:   InChI=1/C21H16N2O2S2/c24-18-12-14(22-20(25)13-26-15-6-2-1-3-7-15)10-11-16(18)21-23-17-8-4-5-9-19(17)27-21/h1-12,24H,13H2,(H,22,25)

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Potential Energy
Epot(MMFF94)=108.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -7.41153  SlogP: 5.3997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00781503  Sterimol/B1: 2.76629  Sterimol/B2: 2.89614  Sterimol/B3: 4.16534
  Sterimol/B4: 4.18319  Sterimol/L: 22.836 
 
 Surface and Volume Properties
  Accessible surface: 653.607  Positive charged surface: 346.136  Negative charged surface: 307.471  Volume: 355.625
  Hydrophobic surface: 517.218  Hydrophilic surface: 136.389
 
 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.