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MMsINC code: MMs01076772

Type: Neutral
Formula: C₁₅H₁₅BrN₂O₃S

SMILES:

Brc1cc(ccc1)C(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C15H15BrN2O3S/c16-13-3-1-2-12(10-13)15(19)18-9-8-11-4-6-14(7-5-11)22(17,20)21/h1-7,10H,8-9H2,(H,18,19)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7567 kcal/mol

Physical Properties
Molecular Weight: 383.266 g/mol	logS: -4.67738	SlogP: 2.06897	Reactive groups: 0

Topological Properties
Globularity: 0.0376398	Sterimol/B1: 2.92342	Sterimol/B2: 3.61328	Sterimol/B3: 3.63372
Sterimol/B4: 6.3055	Sterimol/L: 18.7624

Surface and Volume Properties
Accessible surface: 590.793	Positive charged surface: 264.782	Negative charged surface: 326.011	Volume: 303.75
Hydrophobic surface: 416.825	Hydrophilic surface: 173.968

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01076773
CHEMSTAR-ZINC00987573