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IBS-ZINC02379805

 MMsINC code: MMs01847826
Type: Neutral
Formula: C21H18N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1C
InChI:   InChI=1/C21H18N4OS2/c1-25-20(18-12-7-13-27-18)23-24-21(25)28-14-19(26)22-17-11-6-5-10-16(17)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=100.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -8.23155  SlogP: 5.3006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204807  Sterimol/B1: 2.67637  Sterimol/B2: 3.55457  Sterimol/B3: 3.78573
  Sterimol/B4: 8.30856  Sterimol/L: 19.7218 
 
 Surface and Volume Properties
  Accessible surface: 674.675  Positive charged surface: 358.145  Negative charged surface: 313.122  Volume: 372.875
  Hydrophobic surface: 574.667  Hydrophilic surface: 100.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.