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PUBCHEM-ZINC05095929

 MMsINC code: MMs03199456
Type: Neutral
Formula: C22H33N3O2S
SMILES:   S1CC(NC12CCN(CC2)C(=O)C(CC)c1ccccc1)C(=O)NCC(C)C
InChI:   InChI=1/C22H33N3O2S/c1-4-18(17-8-6-5-7-9-17)21(27)25-12-10-22(11-13-25)24-19(15-28-22)20(26)23-14-16(2)3/h5-9,16,18-19,24H,4,10-15H2,1-3H3,(H,23,26)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.591 g/mol  logS: -4.6228  SlogP: 2.9761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063829  Sterimol/B1: 3.0103  Sterimol/B2: 4.36001  Sterimol/B3: 4.7108
  Sterimol/B4: 7.21119  Sterimol/L: 19.9334 
 
 Surface and Volume Properties
  Accessible surface: 706.791  Positive charged surface: 480.902  Negative charged surface: 225.889  Volume: 408.25
  Hydrophobic surface: 548.051  Hydrophilic surface: 158.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.