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IBS-ZINC00549394

 MMsINC code: MMs01753597
Type: Ionized
Formula: C17H12NO3S-
SMILES:   s1c(NC(=O)c2c3c(ccc2)cccc3)c(cc1C)C(=O)[O-]
InChI:   InChI=1/C17H13NO3S/c1-10-9-14(17(20)21)16(22-10)18-15(19)13-8-4-6-11-5-2-3-7-12(11)13/h2-9H,1H3,(H,18,19)(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=52.1829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -5.741  SlogP: 2.82552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446897  Sterimol/B1: 2.58933  Sterimol/B2: 3.38915  Sterimol/B3: 4.17376
  Sterimol/B4: 6.48799  Sterimol/L: 15.5204 
 
 Surface and Volume Properties
  Accessible surface: 529.717  Positive charged surface: 245.866  Negative charged surface: 271.337  Volume: 279.375
  Hydrophobic surface: 421.902  Hydrophilic surface: 107.815
 
 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:


MMs01753596
IBS-ZINC00549394