MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01394119

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₄S

SMILES:

Brc1cc(ccc1)CCC(=O)Nc1ccc(S(=O)(=O)NCc2occc2)cc1

InChI:

InChI=1/C20H19BrN2O4S/c21-16-4-1-3-15(13-16)6-11-20(24)23-17-7-9-19(10-8-17)28(25,26)22-14-18-5-2-12-27-18/h1-5,7-10,12-13,22H,6,11,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8918 kcal/mol

Physical Properties
Molecular Weight: 463.352 g/mol	logS: -5.7461	SlogP: 4.35827	Reactive groups: 0

Topological Properties
Globularity: 0.0351818	Sterimol/B1: 3.00294	Sterimol/B2: 3.82905	Sterimol/B3: 4.0348
Sterimol/B4: 6.70287	Sterimol/L: 22.7426

Surface and Volume Properties
Accessible surface: 707.73	Positive charged surface: 325.918	Negative charged surface: 381.812	Volume: 382
Hydrophobic surface: 566.254	Hydrophilic surface: 141.476

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.