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MMsINC code: MMs01262544

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S

SMILES:

s1ccc(C(=O)N)c1NC(=O)\C=C\c1cc(OC)ccc1

InChI:

InChI=1/C15H14N2O3S/c1-20-11-4-2-3-10(9-11)5-6-13(18)17-15-12(14(16)19)7-8-21-15/h2-9H,1H3,(H2,16,19)(H,17,18)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5198 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -4.1282	SlogP: 2.5075	Reactive groups: 0

Topological Properties
Globularity: 0.00196326	Sterimol/B1: 2.37466	Sterimol/B2: 2.37544	Sterimol/B3: 4.10054
Sterimol/B4: 4.75559	Sterimol/L: 18.0498

Surface and Volume Properties
Accessible surface: 535.719	Positive charged surface: 299.583	Negative charged surface: 236.137	Volume: 273.875
Hydrophobic surface: 393.988	Hydrophilic surface: 141.731

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.