MMsINC Database Search


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MMsINC code: MMs02778637

Type: Neutral
Formula: C₁₅H₁₅BrN₂O₃S

SMILES:

Brc1ccc(S(=O)(=O)NCC(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C15H15BrN2O3S/c1-11-4-2-3-5-14(11)18-15(19)10-17-22(20,21)13-8-6-12(16)7-9-13/h2-9,17H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.839 kcal/mol

Physical Properties
Molecular Weight: 383.266 g/mol	logS: -4.47015	SlogP: 2.67452	Reactive groups: 0

Topological Properties
Globularity: 0.0767388	Sterimol/B1: 2.11706	Sterimol/B2: 4.24002	Sterimol/B3: 5.28492
Sterimol/B4: 6.52205	Sterimol/L: 16.8623

Surface and Volume Properties
Accessible surface: 577.076	Positive charged surface: 261.259	Negative charged surface: 315.817	Volume: 304.75
Hydrophobic surface: 458.163	Hydrophilic surface: 118.913

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: no related molecules available.