MMsINC Database Search


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MMsINC code: MMs02885410

Type: Neutral
Formula: C₂₂H₂₁BrN₂O₃S

SMILES:

Brc1ccc(N(S(=O)(=O)C)CC(O)Cn2c3c(c4c2cccc4)cccc3)cc1

InChI:

InChI=1/C22H21BrN2O3S/c1-29(27,28)25(17-12-10-16(23)11-13-17)15-18(26)14-24-21-8-4-2-6-19(21)20-7-3-5-9-22(20)24/h2-13,18,26H,14-15H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.069 kcal/mol

Physical Properties
Molecular Weight: 473.391 g/mol	logS: -6.01122	SlogP: 4.6505	Reactive groups: 0

Topological Properties
Globularity: 0.0741153	Sterimol/B1: 2.97698	Sterimol/B2: 3.1015	Sterimol/B3: 4.21921
Sterimol/B4: 9.4	Sterimol/L: 15.0744

Surface and Volume Properties
Accessible surface: 658.779	Positive charged surface: 292.071	Negative charged surface: 356.014	Volume: 399.375
Hydrophobic surface: 594.46	Hydrophilic surface: 64.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.