MMsINC Database Search


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MMsINC code: MMs01985613

Type: Neutral
Formula: C₁₆H₁₂N₂O₃S

SMILES:

S1\C(=C\c2ccc(O)cc2)\C(=O)N=C1Nc1ccccc1O

InChI:

InChI=1/C16H12N2O3S/c19-11-7-5-10(6-8-11)9-14-15(21)18-16(22-14)17-12-3-1-2-4-13(12)20/h1-9,19-20H,(H,17,18,21)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.298 kcal/mol

Physical Properties
Molecular Weight: 312.349 g/mol	logS: -4.28539	SlogP: 3.1802	Reactive groups: 0

Topological Properties
Globularity: 0.0160507	Sterimol/B1: 2.097	Sterimol/B2: 3.4411	Sterimol/B3: 3.63728
Sterimol/B4: 5.68974	Sterimol/L: 17.0502

Surface and Volume Properties
Accessible surface: 530.047	Positive charged surface: 283.472	Negative charged surface: 246.575	Volume: 274.25
Hydrophobic surface: 324.636	Hydrophilic surface: 205.411

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: no related molecules available.