MMsINC Database Search


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MMsINC code: MMs00547939

Type: Neutral
Formula: C₁₈H₂₇BrO₃S

SMILES:

BrCCCCCCCCCCC(=O)c1sc(cc1)CC(OC)=O

InChI:

InChI=1/C18H27BrO3S/c1-22-18(21)14-15-11-12-17(23-15)16(20)10-8-6-4-2-3-5-7-9-13-19/h11-12H,2-10,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6982 kcal/mol

Physical Properties
Molecular Weight: 403.381 g/mol	logS: -6.24944	SlogP: 5.55207	Reactive groups: 1

Topological Properties
Globularity: 0.0173773	Sterimol/B1: 2.17691	Sterimol/B2: 2.34935	Sterimol/B3: 4.28656
Sterimol/B4: 7.39371	Sterimol/L: 24.9978

Surface and Volume Properties
Accessible surface: 715.716	Positive charged surface: 468.819	Negative charged surface: 246.896	Volume: 366.375
Hydrophobic surface: 546.661	Hydrophilic surface: 169.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.