MMsINC Database Search


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MMsINC code: MMs00787977

Type: Neutral
Formula: C₁₇H₂₂BrNOS

SMILES:

Brc1ccc(cc1)CSCC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C17H22BrNOS/c18-16-8-6-15(7-9-16)12-21-13-17(20)19-11-10-14-4-2-1-3-5-14/h4,6-9H,1-3,5,10-13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8172 kcal/mol

Physical Properties
Molecular Weight: 368.339 g/mol	logS: -5.58063	SlogP: 4.9554	Reactive groups: 0

Topological Properties
Globularity: 0.0415949	Sterimol/B1: 2.75005	Sterimol/B2: 3.12917	Sterimol/B3: 4.59901
Sterimol/B4: 4.75604	Sterimol/L: 21.2631

Surface and Volume Properties
Accessible surface: 630.903	Positive charged surface: 377	Negative charged surface: 253.903	Volume: 332.5
Hydrophobic surface: 537.25	Hydrophilic surface: 93.653

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