MMsINC Database Search


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MMsINC code: MMs00978420

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1OC)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C20H20N2O4S/c1-22-16-7-5-4-6-14(16)18(11-20(22)24)27-12-19(23)21-15-10-13(25-2)8-9-17(15)26-3/h4-11H,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.023 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -5.26382	SlogP: 3.393	Reactive groups: 0

Topological Properties
Globularity: 0.0163942	Sterimol/B1: 2.29843	Sterimol/B2: 3.74546	Sterimol/B3: 4.03929
Sterimol/B4: 7.40561	Sterimol/L: 18.0405

Surface and Volume Properties
Accessible surface: 647.707	Positive charged surface: 444.311	Negative charged surface: 203.396	Volume: 355.125
Hydrophobic surface: 521.392	Hydrophilic surface: 126.315

Pharmacophoric Properties
Hydrogen bond donors: 1	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.