MMsINC Database Search


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

MMsINC code: MMs01379984

Type: Tautomer
Formula: C₁₇H₁₉BrClN₃O₃S₂

SMILES:

Brc1sc(S(=O)(=O)N2CCN(CC2)CC(=O)NCc2ccccc2Cl)cc1

InChI:

InChI=1/C17H19BrClN3O3S2/c18-15-5-6-17(26-15)27(24,25)22-9-7-21(8-10-22)12-16(23)20-11-13-3-1-2-4-14(13)19/h1-6H,7-12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.337 kcal/mol

Physical Properties
Molecular Weight: 492.846 g/mol	logS: -5.38659	SlogP: 3.0531	Reactive groups: 0

Topological Properties
Globularity: 0.0737634	Sterimol/B1: 3.48775	Sterimol/B2: 4.46226	Sterimol/B3: 4.98096
Sterimol/B4: 6.50756	Sterimol/L: 17.9321

Surface and Volume Properties
Accessible surface: 683.213	Positive charged surface: 325.587	Negative charged surface: 357.626	Volume: 382.25
Hydrophobic surface: 581.513	Hydrophilic surface: 101.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs01379983
ENAMINE-ZINC03336246