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VITASM-ZINC04688509

 MMsINC code: MMs03956761
Type: Neutral
Formula: C16H12N2O3S
SMILES:   s1cc(nc1Nc1ccc(cc1)C(O)=O)-c1ccc(O)cc1
InChI:   InChI=1/C16H12N2O3S/c19-13-7-3-10(4-8-13)14-9-22-16(18-14)17-12-5-1-11(2-6-12)15(20)21/h1-9,19H,(H,17,18)(H,20,21)

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Potential Energy
Epot(MMFF94)=77.8907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.349 g/mol  logS: -4.4792  SlogP: 3.9575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114384  Sterimol/B1: 2.33727  Sterimol/B2: 3.07581  Sterimol/B3: 3.12397
  Sterimol/B4: 4.95667  Sterimol/L: 18.4344 
 
 Surface and Volume Properties
  Accessible surface: 539.937  Positive charged surface: 287.024  Negative charged surface: 252.914  Volume: 276.75
  Hydrophobic surface: 349.628  Hydrophilic surface: 190.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03956762
VITASM-ZINC04688509