MMsINC Database Search


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MMsINC code: MMs00895256

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₃S

SMILES:

Brc1ccc(S(=O)(=O)CCC(=O)N2CCN(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C20H23BrN2O3S/c21-18-6-8-19(9-7-18)27(25,26)15-10-20(24)23-13-11-22(12-14-23)16-17-4-2-1-3-5-17/h1-9H,10-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.869 kcal/mol

Physical Properties
Molecular Weight: 451.385 g/mol	logS: -4.37909	SlogP: 3.2237	Reactive groups: 0

Topological Properties
Globularity: 0.0474242	Sterimol/B1: 2.80283	Sterimol/B2: 3.1226	Sterimol/B3: 4.38844
Sterimol/B4: 6.8553	Sterimol/L: 21.6201

Surface and Volume Properties
Accessible surface: 685.884	Positive charged surface: 369.32	Negative charged surface: 316.564	Volume: 379.875
Hydrophobic surface: 592.318	Hydrophilic surface: 93.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00895257
CHEMDIV-ZINC02940547