MMsINC Database Search


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MMsINC code: MMs01644005

Type: Neutral
Formula: C₂₀H₂₀BrNO₂S

SMILES:

Brc1cc(cc(OC)c1OCC)\C=C\c1sc2cc(C)c(cc2n1)C

InChI:

InChI=1/C20H20BrNO2S/c1-5-24-20-15(21)10-14(11-17(20)23-4)6-7-19-22-16-8-12(2)13(3)9-18(16)25-19/h6-11H,5H2,1-4H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.15 kcal/mol

Physical Properties
Molecular Weight: 418.355 g/mol	logS: -6.61529	SlogP: 6.25334	Reactive groups: 0

Topological Properties
Globularity: 0.00924386	Sterimol/B1: 2.4352	Sterimol/B2: 3.23237	Sterimol/B3: 4.13102
Sterimol/B4: 6.6894	Sterimol/L: 20.2435

Surface and Volume Properties
Accessible surface: 657.379	Positive charged surface: 365.388	Negative charged surface: 291.991	Volume: 363.25
Hydrophobic surface: 593.687	Hydrophilic surface: 63.692

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.