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NCID-ZINC04994640

 MMsINC code: MMs02425724
Type: Neutral
Formula: C23H38N2O4S
SMILES:   S(=O)(=O)(N(CCC)CCC)c1ccc(NC(OC2CC(CCC2C(C)C)C)=O)cc1
InChI:   InChI=1/C23H38N2O4S/c1-6-14-25(15-7-2)30(27,28)20-11-9-19(10-12-20)24-23(26)29-22-16-18(5)8-13-21(22)17(3)4/h9-12,17-18,21-22H,6-8,13-16H2,1-5H3,(H,24,26)/t18-,21+,22-/m0/s1

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Potential Energy
Epot(MMFF94)=53.5262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.633 g/mol  logS: -5.85388  SlogP: 5.5066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895816  Sterimol/B1: 2.13297  Sterimol/B2: 3.93127  Sterimol/B3: 5.26256
  Sterimol/B4: 9.07011  Sterimol/L: 17.7727 
 
 Surface and Volume Properties
  Accessible surface: 759.959  Positive charged surface: 517.594  Negative charged surface: 242.366  Volume: 441.5
  Hydrophobic surface: 561.167  Hydrophilic surface: 198.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.