MMsINC Database Search


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MMsINC code: MMs00187153

Type: Neutral
Formula: C₁₇H₁₅BrCl₂N₂O₄S

SMILES:

Brc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1

InChI:

InChI=1/C17H15BrCl2N2O4S/c18-11-1-3-12(4-2-11)21-17(23)13-9-16(15(20)10-14(13)19)27(24,25)22-5-7-26-8-6-22/h1-4,9-10H,5-8H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2905 kcal/mol

Physical Properties
Molecular Weight: 494.193 g/mol	logS: -6.11888	SlogP: 4.0291	Reactive groups: 0

Topological Properties
Globularity: 0.0332942	Sterimol/B1: 3.00233	Sterimol/B2: 3.34495	Sterimol/B3: 4.10733
Sterimol/B4: 7.70517	Sterimol/L: 18.9906

Surface and Volume Properties
Accessible surface: 636.519	Positive charged surface: 288.621	Negative charged surface: 347.899	Volume: 364.875
Hydrophobic surface: 544.236	Hydrophilic surface: 92.283

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.