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NCID-ZINC05352488

 MMsINC code: MMs02454347
Type: Ionized
Formula: C11H13N2O4S-
SMILES:   S(=O)(=O)(N\N=C(\CC)/C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C11H14N2O4S/c1-3-10(11(14)15)12-13-18(16,17)9-6-4-8(2)5-7-9/h4-7,13H,3H2,1-2H3,(H,14,15)/p-1/b12-10+

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Potential Energy
Epot(MMFF94)=60.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.301 g/mol  logS: -2.98288  SlogP: -0.21078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705254  Sterimol/B1: 2.15949  Sterimol/B2: 4.66606  Sterimol/B3: 4.86542
  Sterimol/B4: 4.87993  Sterimol/L: 14.1629 
 
 Surface and Volume Properties
  Accessible surface: 464.412  Positive charged surface: 237.561  Negative charged surface: 226.851  Volume: 236.25
  Hydrophobic surface: 278.564  Hydrophilic surface: 185.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02454346
NCID-ZINC05352488