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ENAMINE-ZINC03313037

 MMsINC code: MMs01365131
Type: Neutral
Formula: C21H30N3O3S+
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NCC([NH+](C)C)c1ccccc1
InChI:   InChI=1/C21H29N3O3S/c1-5-24(6-2)28(26,27)19-14-10-13-18(15-19)21(25)22-16-20(23(3)4)17-11-8-7-9-12-17/h7-15,20H,5-6,16H2,1-4H3,(H,22,25)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.555 g/mol  logS: -3.74039  SlogP: 1.4282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958086  Sterimol/B1: 2.23675  Sterimol/B2: 5.16707  Sterimol/B3: 5.40389
  Sterimol/B4: 6.79335  Sterimol/L: 18.6361 
 
 Surface and Volume Properties
  Accessible surface: 693.351  Positive charged surface: 467.327  Negative charged surface: 226.024  Volume: 405.5
  Hydrophobic surface: 524.251  Hydrophilic surface: 169.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01365132
ENAMINE-ZINC03313037