MMsINC Database Search


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MMsINC code: MMs02595839

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S\1\C(=C\c2ccc(OC)cc2OC)\C(=O)N/C/1=N/c1ccc(OCC)cc1

InChI:

InChI=1/C20H20N2O4S/c1-4-26-15-9-6-14(7-10-15)21-20-22-19(23)18(27-20)11-13-5-8-16(24-2)12-17(13)25-3/h5-12H,4H2,1-3H3,(H,21,22,23)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.476 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -5.48764	SlogP: 3.9941	Reactive groups: 0

Topological Properties
Globularity: 0.0564245	Sterimol/B1: 2.69913	Sterimol/B2: 3.92022	Sterimol/B3: 4.40822
Sterimol/B4: 9.53175	Sterimol/L: 17.1822

Surface and Volume Properties
Accessible surface: 665.028	Positive charged surface: 461.091	Negative charged surface: 203.937	Volume: 356.75
Hydrophobic surface: 508.3	Hydrophilic surface: 156.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.