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ENAMINE-ZINC04218162

 MMsINC code: MMs01535056
Type: Ionized
Formula: C9H10NO5S-
SMILES:   S(=O)(=O)(N(OC)C)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C9H11NO5S/c1-10(15-2)16(13,14)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.247 g/mol  logS: -1.60128  SlogP: -0.768  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135345  Sterimol/B1: 2.24523  Sterimol/B2: 2.47234  Sterimol/B3: 5.05658
  Sterimol/B4: 5.50846  Sterimol/L: 12.4398 
 
 Surface and Volume Properties
  Accessible surface: 415.465  Positive charged surface: 230.84  Negative charged surface: 184.625  Volume: 202.75
  Hydrophobic surface: 262.408  Hydrophilic surface: 153.057
 
 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:


MMs01535055
ENAMINE-ZINC04218162