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CHEMSTAR-ZINC04545643

 MMsINC code: MMs01117053
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccccc2OCC)c1\N=C\c1ccncc1
InChI:   InChI=1/C22H21N3O2S/c1-2-27-18-8-4-3-7-17(18)25-21(26)20-16-6-5-9-19(16)28-22(20)24-14-15-10-12-23-13-11-15/h3-4,7-8,10-14H,2,5-6,9H2,1H3,(H,25,26)/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -4.93766  SlogP: 5.03334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162706  Sterimol/B1: 2.23479  Sterimol/B2: 5.25778  Sterimol/B3: 7.28952
  Sterimol/B4: 8.10654  Sterimol/L: 16.2983 
 
 Surface and Volume Properties
  Accessible surface: 680.216  Positive charged surface: 467.455  Negative charged surface: 212.761  Volume: 373.625
  Hydrophobic surface: 590.692  Hydrophilic surface: 89.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.