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CHEMBLOCK-ZINC03618375

 MMsINC code: MMs00538039
Type: Neutral
Formula: C9H9NO4S
SMILES:   S(CC)c1cc([N+](=O)[O-])ccc1C(O)=O
InChI:   InChI=1/C9H9NO4S/c1-2-15-8-5-6(10(13)14)3-4-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=63.3084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.24 g/mol  logS: -3.49312  SlogP: 2.405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203205  Sterimol/B1: 2.37549  Sterimol/B2: 2.37706  Sterimol/B3: 5.17802
  Sterimol/B4: 5.9394  Sterimol/L: 11.1451 
 
 Surface and Volume Properties
  Accessible surface: 408.696  Positive charged surface: 203.148  Negative charged surface: 205.548  Volume: 186.5
  Hydrophobic surface: 189.634  Hydrophilic surface: 219.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00538040
CHEMBLOCK-ZINC03618375