MMsINC Database Search


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MMsINC code: MMs01513217

Type: Neutral
Formula: C₂₁H₁₈BrClN₂O₃S

SMILES:

Brc1ccc(NS(=O)(=O)c2cc(ccc2)C(=O)N(Cc2ccccc2Cl)C)cc1

InChI:

InChI=1/C21H18BrClN2O3S/c1-25(14-16-5-2-3-8-20(16)23)21(26)15-6-4-7-19(13-15)29(27,28)24-18-11-9-17(22)10-12-18/h2-13,24H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3162 kcal/mol

Physical Properties
Molecular Weight: 493.809 g/mol	logS: -6.67944	SlogP: 5.4419	Reactive groups: 0

Topological Properties
Globularity: 0.156038	Sterimol/B1: 2.48291	Sterimol/B2: 3.62609	Sterimol/B3: 5.58423
Sterimol/B4: 7.18179	Sterimol/L: 16.1605

Surface and Volume Properties
Accessible surface: 677.525	Positive charged surface: 304.268	Negative charged surface: 373.257	Volume: 395.375
Hydrophobic surface: 567.133	Hydrophilic surface: 110.392

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.