MMsINC Database Search


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

MMsINC code: MMs00858805

Type: Neutral
Formula: C₁₇H₁₆BrClN₂O₃S

SMILES:

Brc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1

InChI:

InChI=1/C17H16BrClN2O3S/c18-12-3-5-13(6-4-12)20-17(22)15-11-14(7-8-16(15)19)25(23,24)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2538 kcal/mol

Physical Properties
Molecular Weight: 443.749 g/mol	logS: -5.64549	SlogP: 4.1393	Reactive groups: 0

Topological Properties
Globularity: 0.0927092	Sterimol/B1: 2.6557	Sterimol/B2: 4.74035	Sterimol/B3: 5.41147
Sterimol/B4: 6.07107	Sterimol/L: 17.324

Surface and Volume Properties
Accessible surface: 621.816	Positive charged surface: 290.028	Negative charged surface: 331.788	Volume: 343.625
Hydrophobic surface: 537.187	Hydrophilic surface: 84.629

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.