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NCID-ZINC01761179

 MMsINC code: MMs02367375
Type: Ionized
Formula: C21H34N3O2S+
SMILES:   S(=O)(=O)(NC(CCC[NH+](CC)CC)C)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C21H33N3O2S/c1-6-24(7-2)16-10-11-17(3)22-27(25,26)21-15-9-12-18-19(21)13-8-14-20(18)23(4)5/h8-9,12-15,17,22H,6-7,10-11,16H2,1-5H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.588 g/mol  logS: -4.28682  SlogP: 2.2775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293368  Sterimol/B1: 2.78768  Sterimol/B2: 2.8281  Sterimol/B3: 7.22136
  Sterimol/B4: 8.56622  Sterimol/L: 14.1797 
 
 Surface and Volume Properties
  Accessible surface: 610.874  Positive charged surface: 442.898  Negative charged surface: 163.628  Volume: 407.375
  Hydrophobic surface: 476.179  Hydrophilic surface: 134.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02367374
NCID-ZINC01761179