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IBS-ZINC02225078

 MMsINC code: MMs01808267
Type: Neutral
Formula: C21H15N3O2S2
SMILES:   s1c2c(nc1-c1cc(NC(=S)NC(=O)c3ccccc3)ccc1O)cccc2
InChI:   InChI=1/C21H15N3O2S2/c25-17-11-10-14(22-21(27)24-19(26)13-6-2-1-3-7-13)12-15(17)20-23-16-8-4-5-9-18(16)28-20/h1-12,25H,(H2,22,24,26,27)

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Potential Energy
Epot(MMFF94)=149.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.502 g/mol  logS: -7.82718  SlogP: 4.7957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150054  Sterimol/B1: 2.69534  Sterimol/B2: 3.95973  Sterimol/B3: 4.20748
  Sterimol/B4: 7.64193  Sterimol/L: 20.1945 
 
 Surface and Volume Properties
  Accessible surface: 651.682  Positive charged surface: 341.765  Negative charged surface: 309.918  Volume: 361.5
  Hydrophobic surface: 487.498  Hydrophilic surface: 164.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.