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IFLAB-ZINC01778555

 MMsINC code: MMs01985766
Type: Neutral
Formula: C18H24N2O2S2
SMILES:   s1c2CC(CCc2c2c1ncnc2SC(C(OCCCC)=O)C)C
InChI:   InChI=1/C18H24N2O2S2/c1-4-5-8-22-18(21)12(3)23-16-15-13-7-6-11(2)9-14(13)24-17(15)20-10-19-16/h10-12H,4-9H2,1-3H3/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.534 g/mol  logS: -7.26894  SlogP: 4.63994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271619  Sterimol/B1: 2.53138  Sterimol/B2: 4.04842  Sterimol/B3: 4.32981
  Sterimol/B4: 7.51194  Sterimol/L: 19.4215 
 
 Surface and Volume Properties
  Accessible surface: 639.442  Positive charged surface: 446.706  Negative charged surface: 187.169  Volume: 348.625
  Hydrophobic surface: 467  Hydrophilic surface: 172.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.