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AURORAFEINCHEMIE-ZINC02726685

 MMsINC code: MMs00455469
Type: Neutral
Formula: C22H27N3O3S
SMILES:   S(CCC1NC2(C3C1C(=O)N(C1CCCC1)C3=O)c1c(NC2=O)c(ccc1)C)C
InChI:   InChI=1/C22H27N3O3S/c1-12-6-5-9-14-18(12)23-21(28)22(14)17-16(15(24-22)10-11-29-2)19(26)25(20(17)27)13-7-3-4-8-13/h5-6,9,13,15-17,24H,3-4,7-8,10-11H2,1-2H3,(H,23,28)/t15-,16+,17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -4.05088  SlogP: 2.72262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1876  Sterimol/B1: 3.90657  Sterimol/B2: 4.76924  Sterimol/B3: 6.00324
  Sterimol/B4: 7.66838  Sterimol/L: 14.6641 
 
 Surface and Volume Properties
  Accessible surface: 637.974  Positive charged surface: 415.624  Negative charged surface: 222.35  Volume: 383.625
  Hydrophobic surface: 501.569  Hydrophilic surface: 136.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.