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CHEMBRIDGE-ZINC04845223

 MMsINC code: MMs00801571
Type: Neutral
Formula: C22H27N3O3S
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccc(cc2C)C)c1NC(=O)CN1CCOCC1
InChI:   InChI=1/C22H27N3O3S/c1-14-6-7-17(15(2)12-14)23-21(27)20-16-4-3-5-18(16)29-22(20)24-19(26)13-25-8-10-28-11-9-25/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,23,27)(H,24,26)

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Potential Energy
Epot(MMFF94)=155.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -4.91932  SlogP: 3.37658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782811  Sterimol/B1: 2.2361  Sterimol/B2: 3.0907  Sterimol/B3: 5.02842
  Sterimol/B4: 11.9167  Sterimol/L: 17.1763 
 
 Surface and Volume Properties
  Accessible surface: 715.014  Positive charged surface: 513.064  Negative charged surface: 201.95  Volume: 393.75
  Hydrophobic surface: 646.549  Hydrophilic surface: 68.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00801572
CHEMBRIDGE-ZINC04845223