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OTAVA-ZINC05372475

 MMsINC code: MMs02593352
Type: Neutral
Formula: C18H14N2O3S
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N=C1Nc1cc(ccc1C)C(O)=O
InChI:   InChI=1/C18H14N2O3S/c1-11-7-8-13(17(22)23)10-14(11)19-18-20-16(21)15(24-18)9-12-5-3-2-4-6-12/h2-10H,1H3,(H,22,23)(H,19,20,21)/b15-9-

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Potential Energy
Epot(MMFF94)=108.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.387 g/mol  logS: -5.13916  SlogP: 3.77562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0082023  Sterimol/B1: 2.01347  Sterimol/B2: 2.26398  Sterimol/B3: 2.86381
  Sterimol/B4: 8.27306  Sterimol/L: 16.9428 
 
 Surface and Volume Properties
  Accessible surface: 566.139  Positive charged surface: 300.008  Negative charged surface: 266.131  Volume: 303.25
  Hydrophobic surface: 376.569  Hydrophilic surface: 189.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02593353
OTAVA-ZINC05372475