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PUBCHEM-ZINC03035672

 MMsINC code: MMs02983794
Type: Neutral
Formula: C24H30N4OS
SMILES:   S=C(N(Cc1ccccc1)Cc1cccnc1)NCC(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C24H30N4OS/c29-23(26-15-13-20-8-3-1-4-9-20)17-27-24(30)28(18-21-10-5-2-6-11-21)19-22-12-7-14-25-16-22/h2,5-8,10-12,14,16H,1,3-4,9,13,15,17-19H2,(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.597 g/mol  logS: -5.3695  SlogP: 4.4978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490368  Sterimol/B1: 2.50621  Sterimol/B2: 3.04918  Sterimol/B3: 5.64883
  Sterimol/B4: 11.1469  Sterimol/L: 19.7295 
 
 Surface and Volume Properties
  Accessible surface: 743.532  Positive charged surface: 500.519  Negative charged surface: 243.013  Volume: 426.75
  Hydrophobic surface: 608.603  Hydrophilic surface: 134.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.