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CHEMDIV-ZINC02573593

 MMsINC code: MMs00883304
Type: Ionized
Formula: C7H17N2O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CCO)C
InChI:   InChI=1/C7H16N2O3S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h10H,2-7H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.29 g/mol  logS: 0.70562  SlogP: -2.8612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160657  Sterimol/B1: 2.36514  Sterimol/B2: 2.46441  Sterimol/B3: 4.33953
  Sterimol/B4: 4.47591  Sterimol/L: 12.2673 
 
 Surface and Volume Properties
  Accessible surface: 395.288  Positive charged surface: 296.086  Negative charged surface: 99.2024  Volume: 190.625
  Hydrophobic surface: 260.444  Hydrophilic surface: 134.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00883303
CHEMDIV-ZINC02573593