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IBS-ZINC00098580

 MMsINC code: MMs01729867
Type: Ionized
Formula: C18H12NO3S-
SMILES:   s1c(cc(C(=O)[O-])c1NC(=O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H13NO3S/c20-16(13-9-5-2-6-10-13)19-17-14(18(21)22)11-15(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)=55.1999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -5.94491  SlogP: 3.0309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180734  Sterimol/B1: 2.63846  Sterimol/B2: 3.12741  Sterimol/B3: 3.21229
  Sterimol/B4: 6.86097  Sterimol/L: 17.9002 
 
 Surface and Volume Properties
  Accessible surface: 553.806  Positive charged surface: 259.865  Negative charged surface: 293.941  Volume: 293.625
  Hydrophobic surface: 435.613  Hydrophilic surface: 118.193
 
 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:


MMs01729866
IBS-ZINC00098580