MMsINC Database Search


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MMsINC code: MMs03123711

Type: Neutral
Formula: C₁₉H₁₆N₂O₄S

SMILES:

S1\C(=C/c2ccc(O)cc2)\C(=O)N(CC(=O)Nc2ccc(cc2)C)C1=O

InChI:

InChI=1/C19H16N2O4S/c1-12-2-6-14(7-3-12)20-17(23)11-21-18(24)16(26-19(21)25)10-13-4-8-15(22)9-5-13/h2-10,22H,11H2,1H3,(H,20,23)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4046 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -5.09307	SlogP: 3.37562	Reactive groups: 0

Topological Properties
Globularity: 0.074981	Sterimol/B1: 2.55585	Sterimol/B2: 4.07401	Sterimol/B3: 5.11456
Sterimol/B4: 7.81727	Sterimol/L: 17.36

Surface and Volume Properties
Accessible surface: 622.509	Positive charged surface: 335.84	Negative charged surface: 286.669	Volume: 328.75
Hydrophobic surface: 424.679	Hydrophilic surface: 197.83

Pharmacophoric Properties
Hydrogen bond donors: 2	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.