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PUBCHEM-ZINC05431244

 MMsINC code: MMs03267955
Type: Neutral
Formula: C20H29N3O4S
SMILES:   S1CC(N(C(=O)c2ccc(OC)cc2)C1CC)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C20H29N3O4S/c1-3-18-23(20(25)15-4-6-16(26-2)7-5-15)17(14-28-18)19(24)21-8-9-22-10-12-27-13-11-22/h4-7,17-18H,3,8-14H2,1-2H3,(H,21,24)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=243.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.535 g/mol  logS: -3.38777  SlogP: 1.4373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404766  Sterimol/B1: 3.03112  Sterimol/B2: 3.23548  Sterimol/B3: 4.41459
  Sterimol/B4: 8.24255  Sterimol/L: 20.0176 
 
 Surface and Volume Properties
  Accessible surface: 678.039  Positive charged surface: 515.203  Negative charged surface: 162.835  Volume: 384.625
  Hydrophobic surface: 547.605  Hydrophilic surface: 130.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03267956
PUBCHEM-ZINC05431244