MMsINC Database Search


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MMsINC code: MMs01589483

Type: Neutral
Formula: C₁₄H₁₃BrClNO₂S

SMILES:

Brc1ccc(cc1)CN(S(=O)(=O)c1ccccc1Cl)C

InChI:

InChI=1/C14H13BrClNO2S/c1-17(10-11-6-8-12(15)9-7-11)20(18,19)14-5-3-2-4-13(14)16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1331 kcal/mol

Physical Properties
Molecular Weight: 374.686 g/mol	logS: -4.89102	SlogP: 4.1896	Reactive groups: 0

Topological Properties
Globularity: 0.0650822	Sterimol/B1: 2.20954	Sterimol/B2: 3.66743	Sterimol/B3: 3.8595
Sterimol/B4: 6.21978	Sterimol/L: 16.2922

Surface and Volume Properties
Accessible surface: 512.739	Positive charged surface: 219.344	Negative charged surface: 293.395	Volume: 289.875
Hydrophobic surface: 462.95	Hydrophilic surface: 49.789

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.