MMsINC Database Search


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MMsINC code: MMs02437477

Type: Ionized
Formula: C₂₂H₁₉BrNO₂S-

SMILES:

Brc1ccc(cc1)C(SCC(N)C(=O)[O-])(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20BrNO2S/c23-19-13-11-18(12-14-19)22(16-7-3-1-4-8-16,17-9-5-2-6-10-17)27-15-20(24)21(25)26/h1-14,20H,15,24H2,(H,25,26)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.885 kcal/mol

Physical Properties
Molecular Weight: 441.369 g/mol	logS: -6.92416	SlogP: 3.8629	Reactive groups: 0

Topological Properties
Globularity: 0.397762	Sterimol/B1: 2.51919	Sterimol/B2: 4.53965	Sterimol/B3: 5.4633
Sterimol/B4: 9.81976	Sterimol/L: 16.1595

Surface and Volume Properties
Accessible surface: 632.6	Positive charged surface: 292.13	Negative charged surface: 340.47	Volume: 388
Hydrophobic surface: 494.891	Hydrophilic surface: 137.709

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02437476
NCID-ZINC05081018