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IBS-ZINC06759799

MMsINC code: MMs01970143

Type: Neutral
Formula: C21H26N2O3S
SMILES:   s1c(nc(C)c1C(=O)NCCC=1CCCCC=1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H26N2O3S/c1-14-19(20(24)22-12-11-15-7-5-4-6-8-15)27-21(23-14)16-9-10-17(25-2)18(13-16)26-3/h7,9-10,13H,4-6,8,11-12H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=78.2458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -5.62072  SlogP: 4.75602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211815  Sterimol/B1: 2.05515  Sterimol/B2: 3.47578  Sterimol/B3: 3.54329
  Sterimol/B4: 8.9973  Sterimol/L: 21.1613 
 
 Surface and Volume Properties
  Accessible surface: 701.43  Positive charged surface: 515.874  Negative charged surface: 185.556  Volume: 378.75
  Hydrophobic surface: 621.08  Hydrophilic surface: 80.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.