MMsINC Database Search


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MMsINC code: MMs01556364

Type: Neutral
Formula: C₁₆H₁₆BrNO₂S

SMILES:

Brc1ccc(SCC(=O)NCc2cc(OC)ccc2)cc1

InChI:

InChI=1/C16H16BrNO2S/c1-20-14-4-2-3-12(9-14)10-18-16(19)11-21-15-7-5-13(17)6-8-15/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3234 kcal/mol

Physical Properties
Molecular Weight: 366.279 g/mol	logS: -5.48752	SlogP: 4.1326	Reactive groups: 0

Topological Properties
Globularity: 0.0446287	Sterimol/B1: 2.42754	Sterimol/B2: 2.95857	Sterimol/B3: 5.14922
Sterimol/B4: 6.18816	Sterimol/L: 19.0716

Surface and Volume Properties
Accessible surface: 600.278	Positive charged surface: 315.212	Negative charged surface: 285.067	Volume: 307.875
Hydrophobic surface: 503.098	Hydrophilic surface: 97.18

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.