MMsINC Database Search


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MMsINC code: MMs01855321

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S

SMILES:

S1\C(=C\c2ccc(OCC=C)cc2)\C(=O)N=C1Nc1ccc(O)cc1

InChI:

InChI=1/C19H16N2O3S/c1-2-11-24-16-9-3-13(4-10-16)12-17-18(23)21-19(25-17)20-14-5-7-15(22)8-6-14/h2-10,12,22H,1,11H2,(H,20,21,23)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9758 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -5.19395	SlogP: 4.0394	Reactive groups: 0

Topological Properties
Globularity: 0.0132802	Sterimol/B1: 2.91022	Sterimol/B2: 3.09073	Sterimol/B3: 3.3748
Sterimol/B4: 6.73097	Sterimol/L: 20.3209

Surface and Volume Properties
Accessible surface: 620.546	Positive charged surface: 338.659	Negative charged surface: 281.888	Volume: 326.125
Hydrophobic surface: 390.472	Hydrophilic surface: 230.074

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.