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CHEMDIV-ZINC06941795

 MMsINC code: MMs01066358
Type: Ionized
Formula: C19H37N4O4S+
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)N1CC(CCC1)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C19H36N4O4S/c1-16-12-17(2)14-23(13-16)28(25,26)22-6-3-4-18(15-22)19(24)20-5-7-21-8-10-27-11-9-21/h16-18H,3-15H2,1-2H3,(H,20,24)/p+1/t16-,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=14.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.595 g/mol  logS: -1.05155  SlogP: -1.0476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928995  Sterimol/B1: 2.1665  Sterimol/B2: 4.79375  Sterimol/B3: 6.84691
  Sterimol/B4: 6.957  Sterimol/L: 16.9359 
 
 Surface and Volume Properties
  Accessible surface: 691.303  Positive charged surface: 561.187  Negative charged surface: 130.117  Volume: 408.875
  Hydrophobic surface: 530.482  Hydrophilic surface: 160.821
 
 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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MMs01066357
CHEMDIV-ZINC06941795