MMsINC Database Search


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

MMsINC code: MMs01379983

Type: Neutral
Formula: C₁₇H₂₀BrClN₃O₃S₂+

SMILES:

Brc1sc(S(=O)(=O)N2CC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1137 kcal/mol

Physical Properties
Molecular Weight: 493.854 g/mol	logS: -5.3622	SlogP: 1.636	Reactive groups: 0

Topological Properties
Globularity: 0.0434637	Sterimol/B1: 3.68574	Sterimol/B2: 4.03964	Sterimol/B3: 4.17128
Sterimol/B4: 6.87937	Sterimol/L: 19.4407

Surface and Volume Properties
Accessible surface: 707.926	Positive charged surface: 342.597	Negative charged surface: 365.329	Volume: 389.125
Hydrophobic surface: 584.203	Hydrophilic surface: 123.723

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

MMs01379984
ENAMINE-ZINC03336246