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CHEMBLOCK-ZINC04722726

 MMsINC code: MMs00573914
Type: Neutral
Formula: C21H19N3O2S
SMILES:   S1C(C)C(=O)N(CCc2c3c([nH]c2)cccc3)C12c1c(NC2=O)cccc1
InChI:   InChI=1/C21H19N3O2S/c1-13-19(25)24(11-10-14-12-22-17-8-4-2-6-15(14)17)21(27-13)16-7-3-5-9-18(16)23-20(21)26/h2-9,12-13,22H,10-11H2,1H3,(H,23,26)/t13-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -5.41911  SlogP: 3.79087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144262  Sterimol/B1: 2.16416  Sterimol/B2: 4.83812  Sterimol/B3: 4.84321
  Sterimol/B4: 9.84018  Sterimol/L: 14.4267 
 
 Surface and Volume Properties
  Accessible surface: 595.828  Positive charged surface: 330.375  Negative charged surface: 261.709  Volume: 349.625
  Hydrophobic surface: 407.892  Hydrophilic surface: 187.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.