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IBS-ZINC00549394

 MMsINC code: MMs01753596
Type: Neutral
Formula: C17H13NO3S
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)

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Potential Energy
Epot(MMFF94)=78.4615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.361 g/mol  logS: -5.48055  SlogP: 4.16022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00376691  Sterimol/B1: 2.2876  Sterimol/B2: 2.52001  Sterimol/B3: 2.53874
  Sterimol/B4: 7.61227  Sterimol/L: 15.2095 
 
 Surface and Volume Properties
  Accessible surface: 524.109  Positive charged surface: 268.821  Negative charged surface: 245.279  Volume: 279.625
  Hydrophobic surface: 413.076  Hydrophilic surface: 111.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01753597
IBS-ZINC00549394