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PUBCHEM-ZINC06358292

 MMsINC code: MMs03684682
Type: Neutral
Formula: C21H31N3O2S
SMILES:   S1CC(NC12CCN(CC2)C(=O)CCc1ccccc1)C(=O)NC(CC)C
InChI:   InChI=1/C21H31N3O2S/c1-3-16(2)22-20(26)18-15-27-21(23-18)11-13-24(14-12-21)19(25)10-9-17-7-5-4-6-8-17/h4-8,16,18,23H,3,9-15H2,1-2H3,(H,22,26)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.564 g/mol  logS: -3.91317  SlogP: 2.55757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053484  Sterimol/B1: 2.25822  Sterimol/B2: 3.7829  Sterimol/B3: 4.27015
  Sterimol/B4: 8.22065  Sterimol/L: 19.5316 
 
 Surface and Volume Properties
  Accessible surface: 692.264  Positive charged surface: 465.553  Negative charged surface: 226.711  Volume: 391.875
  Hydrophobic surface: 550.384  Hydrophilic surface: 141.88
 
 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.