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CHEMDIV-ZINC05084112

 MMsINC code: MMs00988578
Type: Ionized
Formula: C13H19N2O4S2+
SMILES:   s1c2c(cc1C(=O)NCC[NH+]1CCOCC1)CS(=O)(=O)C2
InChI:   InChI=1/C13H18N2O4S2/c16-13(14-1-2-15-3-5-19-6-4-15)11-7-10-8-21(17,18)9-12(10)20-11/h7H,1-6,8-9H2,(H,14,16)/p+1

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Potential Energy
Epot(MMFF94)=70.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.437 g/mol  logS: -1.86271  SlogP: -0.6458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336223  Sterimol/B1: 2.51079  Sterimol/B2: 2.53955  Sterimol/B3: 3.96577
  Sterimol/B4: 4.76265  Sterimol/L: 17.8573 
 
 Surface and Volume Properties
  Accessible surface: 550.353  Positive charged surface: 370.091  Negative charged surface: 180.262  Volume: 286.5
  Hydrophobic surface: 391.982  Hydrophilic surface: 158.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00988577
CHEMDIV-ZINC05084112