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PUBCHEM-ZINC03679434

 MMsINC code: MMs03040565
Type: Neutral
Formula: C16H14N2O2S
SMILES:   s1cc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C16H14N2O2S/c19-16(20)13-7-11-10-3-1-2-4-12(10)17-15(11)14(18-13)9-5-6-21-8-9/h1-6,8,13-14,17-18H,7H2,(H,19,20)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=67.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.366 g/mol  logS: -3.16956  SlogP: 3.01317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12002  Sterimol/B1: 3.16274  Sterimol/B2: 3.90244  Sterimol/B3: 4.22416
  Sterimol/B4: 6.54738  Sterimol/L: 12.8889 
 
 Surface and Volume Properties
  Accessible surface: 496.051  Positive charged surface: 245.542  Negative charged surface: 244.917  Volume: 267.25
  Hydrophobic surface: 368.92  Hydrophilic surface: 127.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.