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CHEMDIV-ZINC04969582

 MMsINC code: MMs00975233
Type: Neutral
Formula: C22H22N4O2S
SMILES:   S(CC(=O)NC(CC)C)C=1N2C(=NC(c3ccccc3)C2=O)c2c(N=1)cccc2
InChI:   InChI=1/C22H22N4O2S/c1-3-14(2)23-18(27)13-29-22-24-17-12-8-7-11-16(17)20-25-19(21(28)26(20)22)15-9-5-4-6-10-15/h4-12,14,19H,3,13H2,1-2H3,(H,23,27)/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -6.56088  SlogP: 3.7612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755473  Sterimol/B1: 2.33736  Sterimol/B2: 5.15728  Sterimol/B3: 5.92747
  Sterimol/B4: 8.14282  Sterimol/L: 17.4459 
 
 Surface and Volume Properties
  Accessible surface: 686.234  Positive charged surface: 413.046  Negative charged surface: 273.189  Volume: 385.25
  Hydrophobic surface: 524.514  Hydrophilic surface: 161.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.