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PUBCHEM-ZINC03679417

 MMsINC code: MMs03040556
Type: Neutral
Formula: C17H16N2O2S
SMILES:   s1c(ccc1C)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C17H16N2O2S/c1-9-6-7-14(22-9)16-15-11(8-13(19-16)17(20)21)10-4-2-3-5-12(10)18-15/h2-7,13,16,18-19H,8H2,1H3,(H,20,21)/t13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=68.4132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -3.63587  SlogP: 3.32159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140195  Sterimol/B1: 2.65581  Sterimol/B2: 4.26711  Sterimol/B3: 4.87549
  Sterimol/B4: 6.61301  Sterimol/L: 14.2919 
 
 Surface and Volume Properties
  Accessible surface: 529.148  Positive charged surface: 308.722  Negative charged surface: 216.048  Volume: 287.25
  Hydrophobic surface: 414.204  Hydrophilic surface: 114.944
 
 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.