MMsINC Database Search


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

MMsINC code: MMs00960109

Type: Neutral
Formula: C₁₅H₁₆BrNO₃S₂

SMILES:

Brc1sc(S(=O)(=O)CCC(=O)NCc2ccc(cc2)C)cc1

InChI:

InChI=1/C15H16BrNO3S2/c1-11-2-4-12(5-3-11)10-17-14(18)8-9-22(19,20)15-7-6-13(16)21-15/h2-7H,8-10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7379 kcal/mol

Physical Properties
Molecular Weight: 402.333 g/mol	logS: -5.18854	SlogP: 3.56562	Reactive groups: 0

Topological Properties
Globularity: 0.0397873	Sterimol/B1: 3.38537	Sterimol/B2: 3.45372	Sterimol/B3: 3.93392
Sterimol/B4: 4.32303	Sterimol/L: 20.9711

Surface and Volume Properties
Accessible surface: 627.727	Positive charged surface: 277.861	Negative charged surface: 349.866	Volume: 320
Hydrophobic surface: 515.124	Hydrophilic surface: 112.603

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.