MMsINC Database Search


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MMsINC code: MMs02806413

Type: Neutral
Formula: C₁₀H₁₀BrNOS

SMILES:

Brc1ccc(cc1)C1SC(C)C(=O)N1

InChI:

InChI=1/C10H10BrNOS/c1-6-9(13)12-10(14-6)7-2-4-8(11)5-3-7/h2-6,10H,1H3,(H,12,13)/t6-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4222 kcal/mol

Physical Properties
Molecular Weight: 272.166 g/mol	logS: -3.97006	SlogP: 2.7947	Reactive groups: 0

Topological Properties
Globularity: 0.1081	Sterimol/B1: 2.43692	Sterimol/B2: 3.4136	Sterimol/B3: 4.41685
Sterimol/B4: 4.55561	Sterimol/L: 13.4665

Surface and Volume Properties
Accessible surface: 428.13	Positive charged surface: 188.495	Negative charged surface: 239.635	Volume: 212.625
Hydrophobic surface: 307.616	Hydrophilic surface: 120.514

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

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.