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ENAMINE-ZINC03372927

 MMsINC code: MMs01402821
Type: Ionized
Formula: C9H11N2O4S-
SMILES:   S(=O)(=O)(N(C)C)c1cc(C(=O)[O-])c(N)cc1
InChI:   InChI=1/C9H12N2O4S/c1-11(2)16(14,15)6-3-4-8(10)7(5-6)9(12)13/h3-5H,10H2,1-2H3,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=18.3266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.263 g/mol  logS: -1.24917  SlogP: -1.1174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144609  Sterimol/B1: 2.55867  Sterimol/B2: 3.39098  Sterimol/B3: 4.72485
  Sterimol/B4: 5.67848  Sterimol/L: 10.9168 
 
 Surface and Volume Properties
  Accessible surface: 407.113  Positive charged surface: 238.636  Negative charged surface: 168.477  Volume: 203.875
  Hydrophobic surface: 212.65  Hydrophilic surface: 194.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs01402820
ENAMINE-ZINC03372927