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CHEMDIV-ZINC06894320

 MMsINC code: MMs01055913
Type: Ionized
Formula: C20H39N4O4S+
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCC[NH+]1CCCCC1CC)N1CCOCC1
InChI:   InChI=1/C20H38N4O4S/c1-2-19-8-3-4-10-22(19)11-6-9-21-20(25)18-7-5-12-24(17-18)29(26,27)23-13-15-28-16-14-23/h18-19H,2-17H2,1H3,(H,21,25)/p+1/t18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.36755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.622 g/mol  logS: -1.37876  SlogP: -0.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582283  Sterimol/B1: 2.69928  Sterimol/B2: 2.95739  Sterimol/B3: 5.90326
  Sterimol/B4: 7.79798  Sterimol/L: 19.9776 
 
 Surface and Volume Properties
  Accessible surface: 727.635  Positive charged surface: 577.925  Negative charged surface: 149.709  Volume: 427
  Hydrophobic surface: 582.553  Hydrophilic surface: 145.082
 
 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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MMs01055912
CHEMDIV-ZINC06894320