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NCID-ZINC01595374

 MMsINC code: MMs02249699
Type: Neutral
Formula: C13H10N2O4S
SMILES:   S(c1ccccc1N)c1ccc(cc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C13H10N2O4S/c14-9-3-1-2-4-11(9)20-12-6-5-8(13(16)17)7-10(12)15(18)19/h1-7H,14H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=92.4098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.299 g/mol  logS: -4.71065  SlogP: 3.0264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138615  Sterimol/B1: 3.66466  Sterimol/B2: 3.67588  Sterimol/B3: 4.43175
  Sterimol/B4: 6.53314  Sterimol/L: 13.42 
 
 Surface and Volume Properties
  Accessible surface: 469.733  Positive charged surface: 227.55  Negative charged surface: 242.183  Volume: 241.375
  Hydrophobic surface: 236.268  Hydrophilic surface: 233.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02249700
NCID-ZINC01595374