MMsINC Database Search


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MMsINC code: MMs00793846

Type: Neutral
Formula: C₁₇H₁₈BrNOS

SMILES:

Brc1ccc(cc1)CSCC(=O)NCc1ccccc1C

InChI:

InChI=1/C17H18BrNOS/c1-13-4-2-3-5-15(13)10-19-17(20)12-21-11-14-6-8-16(18)9-7-14/h2-9H,10-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4422 kcal/mol

Physical Properties
Molecular Weight: 364.307 g/mol	logS: -5.8551	SlogP: 4.83992	Reactive groups: 0

Topological Properties
Globularity: 0.0321512	Sterimol/B1: 2.29302	Sterimol/B2: 3.23784	Sterimol/B3: 3.42317
Sterimol/B4: 6.12135	Sterimol/L: 20.4217

Surface and Volume Properties
Accessible surface: 612.053	Positive charged surface: 309.923	Negative charged surface: 302.131	Volume: 317
Hydrophobic surface: 528.91	Hydrophilic surface: 83.143

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.