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IFLAB-ZINC02458722

 MMsINC code: MMs01991507
Type: Ionized
Formula: C9H11N2O4S-
SMILES:   S(=O)(=O)(N(C)c1cc(ncc1)C(=O)[O-])CC
InChI:   InChI=1/C9H12N2O4S/c1-3-16(14,15)11(2)7-4-5-10-8(6-7)9(12)13/h4-6H,3H2,1-2H3,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=42.4964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.263 g/mol  logS: -0.75028  SlogP: -0.769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639643  Sterimol/B1: 2.95906  Sterimol/B2: 3.68347  Sterimol/B3: 4.1041
  Sterimol/B4: 4.95558  Sterimol/L: 13.5937 
 
 Surface and Volume Properties
  Accessible surface: 424.217  Positive charged surface: 239.33  Negative charged surface: 184.887  Volume: 207.5
  Hydrophobic surface: 235.151  Hydrophilic surface: 189.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs01991506
IFLAB-ZINC02458722