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CHEMDIV-ZINC06894299

 MMsINC code: MMs01055889
Type: Ionized
Formula: C16H33N4O4S+
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCC[NH+](CC)CC)N1CCOCC1
InChI:   InChI=1/C16H32N4O4S/c1-3-18(4-2)9-7-17-16(21)15-6-5-8-20(14-15)25(22,23)19-10-12-24-13-11-19/h15H,3-14H2,1-2H3,(H,17,21)/p+1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=1.95146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.53 g/mol  logS: -0.54828  SlogP: -1.6837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690205  Sterimol/B1: 2.8303  Sterimol/B2: 3.66945  Sterimol/B3: 4.70297
  Sterimol/B4: 7.72857  Sterimol/L: 17.505 
 
 Surface and Volume Properties
  Accessible surface: 654.205  Positive charged surface: 508.043  Negative charged surface: 146.162  Volume: 368.125
  Hydrophobic surface: 479.406  Hydrophilic surface: 174.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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MMs01055888
CHEMDIV-ZINC06894299