MMsINC Database Search


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MMsINC code: MMs00358226

Type: Neutral
Formula: C₁₉H₁₆N₂O₄S

SMILES:

S1\C(=C/c2cc(OC(=O)c3ccc(cc3)C)c(OC)cc2)\C(=O)NC1=N

InChI:

InChI=1/C19H16N2O4S/c1-11-3-6-13(7-4-11)18(23)25-15-9-12(5-8-14(15)24-2)10-16-17(22)21-19(20)26-16/h3-10H,1-2H3,(H2,20,21,22)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.013 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -5.92978	SlogP: 3.36149	Reactive groups: 0

Topological Properties
Globularity: 0.0547565	Sterimol/B1: 3.3918	Sterimol/B2: 4.06328	Sterimol/B3: 5.30552
Sterimol/B4: 8.47765	Sterimol/L: 16.6141

Surface and Volume Properties
Accessible surface: 621.359	Positive charged surface: 363.041	Negative charged surface: 258.318	Volume: 332.25
Hydrophobic surface: 421.702	Hydrophilic surface: 199.657

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.