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IFLAB-ZINC00098583

 MMsINC code: MMs01973685
Type: Ionized
Formula: C18H12NO3S-
SMILES:   s1cc(-c2ccccc2)c(C(=O)[O-])c1NC(=O)c1ccccc1
InChI:   InChI=1/C18H13NO3S/c20-16(13-9-5-2-6-10-13)19-17-15(18(21)22)14(11-23-17)12-7-3-1-4-8-12/h1-11H,(H,19,20)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=56.6993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -5.97611  SlogP: 3.0309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276832  Sterimol/B1: 2.96605  Sterimol/B2: 3.29403  Sterimol/B3: 3.55644
  Sterimol/B4: 5.1615  Sterimol/L: 17.4627 
 
 Surface and Volume Properties
  Accessible surface: 543.733  Positive charged surface: 261.813  Negative charged surface: 281.92  Volume: 295.375
  Hydrophobic surface: 441.965  Hydrophilic surface: 101.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01973684
IFLAB-ZINC00098583