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PUBCHEM-ZINC02182362

 MMsINC code: MMs02882479
Type: Neutral
Formula: C21H28N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)NCCC)c1NC(=O)c1sccc1)C(C)(C)C
InChI:   InChI=1/C21H28N2O2S2/c1-5-10-22-19(25)17-14-9-8-13(21(2,3)4)12-16(14)27-20(17)23-18(24)15-7-6-11-26-15/h6-7,11,13H,5,8-10,12H2,1-4H3,(H,22,25)(H,23,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=80.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.599 g/mol  logS: -6.95135  SlogP: 5.35264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511211  Sterimol/B1: 2.10959  Sterimol/B2: 3.37144  Sterimol/B3: 4.3079
  Sterimol/B4: 11.7753  Sterimol/L: 17.831 
 
 Surface and Volume Properties
  Accessible surface: 683.118  Positive charged surface: 409.644  Negative charged surface: 273.474  Volume: 389.5
  Hydrophobic surface: 542.078  Hydrophilic surface: 141.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.