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MMsINC code: MMs01973299

Type: Neutral
Formula: C₁₄H₁₂N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)C(O)=O)Nc1ccccc1

InChI:

InChI=1/C14H12N2O2S/c17-13(18)10-6-8-12(9-7-10)16-14(19)15-11-4-2-1-3-5-11/h1-9H,(H,17,18)(H2,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.113 kcal/mol

Physical Properties
Molecular Weight: 272.328 g/mol	logS: -4.43809	SlogP: 3.1937	Reactive groups: 0

Topological Properties
Globularity: 0.0232418	Sterimol/B1: 2.38288	Sterimol/B2: 3.14986	Sterimol/B3: 3.16048
Sterimol/B4: 5.33035	Sterimol/L: 15.8117

Surface and Volume Properties
Accessible surface: 487.006	Positive charged surface: 263.11	Negative charged surface: 223.896	Volume: 248.375
Hydrophobic surface: 305.933	Hydrophilic surface: 181.073

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01973300
IFLAB-ZINC00081526