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IFLAB-ZINC02458596

 MMsINC code: MMs01991419
Type: Ionized
Formula: C10H6NO3S-
SMILES:   s1c(ccc1C(=O)[O-])C=1C=CC(=O)NC=1
InChI:   InChI=1/C10H7NO3S/c12-9-4-1-6(5-11-9)7-2-3-8(15-7)10(13)14/h1-5H,(H,11,12)(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=32.0074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -2.65727  SlogP: 0.1385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529316  Sterimol/B1: 2.34013  Sterimol/B2: 2.5009  Sterimol/B3: 3.56154
  Sterimol/B4: 4.6034  Sterimol/L: 13.7024 
 
 Surface and Volume Properties
  Accessible surface: 392.408  Positive charged surface: 157.915  Negative charged surface: 234.493  Volume: 182.875
  Hydrophobic surface: 218.386  Hydrophilic surface: 174.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01991418
IFLAB-ZINC02458596