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CHEMBLOCK-ZINC00077923

 MMsINC code: MMs00494336
Type: Neutral
Formula: C10H10N2O4S
SMILES:   S1CC(NC1c1cc([N+](=O)[O-])ccc1)C(O)=O
InChI:   InChI=1/C10H10N2O4S/c13-10(14)8-5-17-9(11-8)6-2-1-3-7(4-6)12(15)16/h1-4,8-9,11H,5H2,(H,13,14)/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.266 g/mol  logS: -2.9329  SlogP: 1.4785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084962  Sterimol/B1: 2.93038  Sterimol/B2: 2.98966  Sterimol/B3: 4.40551
  Sterimol/B4: 6.2825  Sterimol/L: 12.7033 
 
 Surface and Volume Properties
  Accessible surface: 430.96  Positive charged surface: 196.182  Negative charged surface: 234.778  Volume: 209
  Hydrophobic surface: 200.535  Hydrophilic surface: 230.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs00494337
CHEMBLOCK-ZINC00077923