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CHEMDIV-ZINC06893496

 MMsINC code: MMs01055104
Type: Neutral
Formula: C18H24N2O4S2
SMILES:   S1c2c(NC(=O)C1C)cc(S(=O)(=O)CCC(=O)N1CC(CCC1)C)cc2
InChI:   InChI=1/C18H24N2O4S2/c1-12-4-3-8-20(11-12)17(21)7-9-26(23,24)14-5-6-16-15(10-14)19-18(22)13(2)25-16/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H,19,22)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.532 g/mol  logS: -4.12953  SlogP: 2.5416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465257  Sterimol/B1: 2.35087  Sterimol/B2: 3.67321  Sterimol/B3: 4.42042
  Sterimol/B4: 6.09394  Sterimol/L: 19.4495 
 
 Surface and Volume Properties
  Accessible surface: 642.463  Positive charged surface: 393.179  Negative charged surface: 249.285  Volume: 354.5
  Hydrophobic surface: 410.772  Hydrophilic surface: 231.691
 
 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.