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PUBCHEM-ZINC00746267

 MMsINC code: MMs02736574
Type: Ionized
Formula: C21H32N3O2S+
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1CC)C(=O)NCC[NH+]1CCCCC1
InChI:   InChI=1/C21H31N3O2S/c1-3-19-24(21(26)17-9-7-16(2)8-10-17)18(15-27-19)20(25)22-11-14-23-12-5-4-6-13-23/h7-10,18-19H,3-6,11-15H2,1-2H3,(H,22,25)/p+1/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.572 g/mol  logS: -4.24959  SlogP: 1.47372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072047  Sterimol/B1: 2.56474  Sterimol/B2: 3.12031  Sterimol/B3: 6.2281
  Sterimol/B4: 8.186  Sterimol/L: 19.0379 
 
 Surface and Volume Properties
  Accessible surface: 686.809  Positive charged surface: 493.76  Negative charged surface: 193.049  Volume: 397.25
  Hydrophobic surface: 562.619  Hydrophilic surface: 124.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02736573
PUBCHEM-ZINC00746267