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CHEMDIV-ZINC06894331

 MMsINC code: MMs01055933
Type: Ionized
Formula: C20H39N4O4S+
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCC[NH+]1C(CCCC1C)C)N1CCOCC1
InChI:   InChI=1/C20H38N4O4S/c1-17-6-3-7-18(2)24(17)11-5-9-21-20(25)19-8-4-10-23(16-19)29(26,27)22-12-14-28-15-13-22/h17-19H,3-16H2,1-2H3,(H,21,25)/p+1/t17-,18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=1.65085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.622 g/mol  logS: -1.5042  SlogP: -0.3725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636262  Sterimol/B1: 3.46544  Sterimol/B2: 4.34481  Sterimol/B3: 4.51005
  Sterimol/B4: 7.54626  Sterimol/L: 19.2617 
 
 Surface and Volume Properties
  Accessible surface: 731.809  Positive charged surface: 567.886  Negative charged surface: 163.923  Volume: 424.625
  Hydrophobic surface: 575.404  Hydrophilic surface: 156.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01055932
CHEMDIV-ZINC06894331