MMsINC Database Search


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

MMsINC code: MMs02786021

Type: Neutral
Formula: C₁₇H₁₈BrNO₃S₂

SMILES:

Brc1ccc(cc1)C1SCCN1S(=O)(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H18BrNO3S2/c1-2-22-15-7-9-16(10-8-15)24(20,21)19-11-12-23-17(19)13-3-5-14(18)6-4-13/h3-10,17H,2,11-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.095 kcal/mol

Physical Properties
Molecular Weight: 428.371 g/mol	logS: -5.55577	SlogP: 4.3796	Reactive groups: 0

Topological Properties
Globularity: 0.0757835	Sterimol/B1: 3.80569	Sterimol/B2: 3.98141	Sterimol/B3: 4.61662
Sterimol/B4: 6.12925	Sterimol/L: 18.8334

Surface and Volume Properties
Accessible surface: 611.945	Positive charged surface: 308.375	Negative charged surface: 303.57	Volume: 348.625
Hydrophobic surface: 498.615	Hydrophilic surface: 113.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.