MMsINC Database Search


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MMsINC code: MMs02021839

Type: Ionized
Formula: C₁₈H₂₆N₃O₂S₂+

SMILES:

s1cccc1C(N1CC[NH+](CC1)C)C(NS(=O)(=O)c1ccccc1)C

InChI:

InChI=1/C18H25N3O2S2/c1-15(19-25(22,23)16-7-4-3-5-8-16)18(17-9-6-14-24-17)21-12-10-20(2)11-13-21/h3-9,14-15,18-19H,10-13H2,1-2H3/p+1/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3767 kcal/mol

Physical Properties
Molecular Weight: 380.557 g/mol	logS: -3.04487	SlogP: 1.082	Reactive groups: 0

Topological Properties
Globularity: 0.145025	Sterimol/B1: 2.54812	Sterimol/B2: 4.02055	Sterimol/B3: 5.1151
Sterimol/B4: 8.25408	Sterimol/L: 15.1254

Surface and Volume Properties
Accessible surface: 606.361	Positive charged surface: 399.89	Negative charged surface: 206.472	Volume: 365.125
Hydrophobic surface: 486.29	Hydrophilic surface: 120.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02021838
IFLAB-ZINC04139543