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NCID-ZINC01689977

 MMsINC code: MMs02322375
Type: Neutral
Formula: C12H7NO5S
SMILES:   s1cccc1C(=O)c1c(cccc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C12H7NO5S/c14-11(9-5-2-6-19-9)10-7(12(15)16)3-1-4-8(10)13(17)18/h1-6H,(H,15,16)

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Potential Energy
Epot(MMFF94)=59.6586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.256 g/mol  logS: -4.02399  SlogP: 2.5855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157829  Sterimol/B1: 3.37579  Sterimol/B2: 4.6666  Sterimol/B3: 5.38148
  Sterimol/B4: 5.74053  Sterimol/L: 12.3111 
 
 Surface and Volume Properties
  Accessible surface: 435.48  Positive charged surface: 175.2  Negative charged surface: 260.28  Volume: 221.5
  Hydrophobic surface: 266.409  Hydrophilic surface: 169.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02322376
NCID-ZINC01689977