MMsINC Database Search


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MMsINC code: MMs02338405

Type: Ionized
Formula: C₁₅H₁₉BrNO₂S-

SMILES:

BrC1CCN(CC1)C(SCC(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C15H20BrNO2S/c16-13-6-8-17(9-7-13)14(20-11-15(18)19)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,18,19)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4693 kcal/mol

Physical Properties
Molecular Weight: 357.292 g/mol	logS: -4.09261	SlogP: 2.31747	Reactive groups: 0

Topological Properties
Globularity: 0.112965	Sterimol/B1: 3.17154	Sterimol/B2: 3.35773	Sterimol/B3: 3.86387
Sterimol/B4: 7.72677	Sterimol/L: 15.8349

Surface and Volume Properties
Accessible surface: 542.474	Positive charged surface: 271.299	Negative charged surface: 271.176	Volume: 305.75
Hydrophobic surface: 353.417	Hydrophilic surface: 189.057

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02338404
NCID-ZINC01711360