MMsINC Database Search


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MMsINC code: MMs00916022

Type: Neutral
Formula: C₁₇H₁₈BrNO₂S

SMILES:

Brc1ccc(cc1)CSCC(=O)NCc1ccccc1OC

InChI:

InChI=1/C17H18BrNO2S/c1-21-16-5-3-2-4-14(16)10-19-17(20)12-22-11-13-6-8-15(18)9-7-13/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)=67.5244 kcal/mol

Physical Properties
Molecular Weight: 380.306 g/mol	logS: -5.43156	SlogP: 4.5401	Reactive groups: 0

Topological Properties
Globularity: 0.0298281	Sterimol/B1: 2.35913	Sterimol/B2: 3.28706	Sterimol/B3: 3.4374
Sterimol/B4: 7.21659	Sterimol/L: 20.4165

Surface and Volume Properties
Accessible surface: 638.615	Positive charged surface: 362.805	Negative charged surface: 275.81	Volume: 326.625
Hydrophobic surface: 549.76	Hydrophilic surface: 88.855

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

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Ions/Tautomers related molecules: no related molecules available.