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PUBCHEM-ZINC05431533

 MMsINC code: MMs03268075
Type: Ionized
Formula: C20H30N3O4S+
SMILES:   S1CC(N(C(=O)c2ccc(OC)cc2)C1CC)C(=O)NCC[NH+]1CCOCC1
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)/p+1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.543 g/mol  logS: -3.36338  SlogP: 0.0202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870976  Sterimol/B1: 2.52361  Sterimol/B2: 3.21401  Sterimol/B3: 6.69312
  Sterimol/B4: 7.04416  Sterimol/L: 20.1376 
 
 Surface and Volume Properties
  Accessible surface: 687.164  Positive charged surface: 527.13  Negative charged surface: 160.034  Volume: 395.875
  Hydrophobic surface: 543.501  Hydrophilic surface: 143.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03268074
PUBCHEM-ZINC05431533