MMsINC Database Search


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MMsINC code: MMs00220643

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S

SMILES:

s1cccc1C(=O)Nc1ccc(NC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H16N2O3S/c1-24-16-10-4-13(5-11-16)18(22)20-14-6-8-15(9-7-14)21-19(23)17-3-2-12-25-17/h2-12H,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.025 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -5.18191	SlogP: 4.2613	Reactive groups: 0

Topological Properties
Globularity: 0.0137694	Sterimol/B1: 2.50869	Sterimol/B2: 3.54588	Sterimol/B3: 3.55128
Sterimol/B4: 4.6416	Sterimol/L: 22.0832

Surface and Volume Properties
Accessible surface: 610.851	Positive charged surface: 332.157	Negative charged surface: 278.694	Volume: 322.5
Hydrophobic surface: 524.364	Hydrophilic surface: 86.487

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.