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CHEMDIV-ZINC06752202

 MMsINC code: MMs01015365
Type: Neutral
Formula: C23H28N4OS
SMILES:   S(Cc1cc(ccc1)C)c1nc2c(n1CC(=O)N1CCCCC1CC)cncc2
InChI:   InChI=1/C23H28N4OS/c1-3-19-9-4-5-12-26(19)22(28)15-27-21-14-24-11-10-20(21)25-23(27)29-16-18-8-6-7-17(2)13-18/h6-8,10-11,13-14,19H,3-5,9,12,15-16H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -5.65512  SlogP: 5.35592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176477  Sterimol/B1: 2.4779  Sterimol/B2: 3.93451  Sterimol/B3: 7.61029
  Sterimol/B4: 10.4543  Sterimol/L: 15.7854 
 
 Surface and Volume Properties
  Accessible surface: 707.628  Positive charged surface: 504.25  Negative charged surface: 203.378  Volume: 407.5
  Hydrophobic surface: 614.628  Hydrophilic surface: 93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.