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CHEMBLOCK-ZINC04779418

 MMsINC code: MMs00579293
Type: Neutral
Formula: C12H13NO4S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C(O)=O)C1CCCC1
InChI:   InChI=1/C12H13NO4S/c14-12(15)8-5-6-11(10(7-8)13(16)17)18-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=78.8198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.305 g/mol  logS: -4.12183  SlogP: 3.3277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453726  Sterimol/B1: 2.96626  Sterimol/B2: 3.02943  Sterimol/B3: 3.43466
  Sterimol/B4: 6.68366  Sterimol/L: 13.7891 
 
 Surface and Volume Properties
  Accessible surface: 454.424  Positive charged surface: 250.69  Negative charged surface: 203.734  Volume: 229.5
  Hydrophobic surface: 268.584  Hydrophilic surface: 185.84
 
 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


MMs00579294
CHEMBLOCK-ZINC04779418