MMsINC Database Search


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MMsINC code: MMs00443906

Type: Ionized
Formula: C₁₇H₂₂N₃O₃S₂+

SMILES:

s1c(C)c(S(=O)(=O)N2CC[NH+](CC2)Cc2ccccc2)cc1C(=O)N

InChI:

InChI=1/C17H21N3O3S2/c1-13-16(11-15(24-13)17(18)21)25(22,23)20-9-7-19(8-10-20)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H2,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7755 kcal/mol

Physical Properties
Molecular Weight: 380.513 g/mol	logS: -3.46086	SlogP: 0.51122	Reactive groups: 0

Topological Properties
Globularity: 0.158148	Sterimol/B1: 2.51472	Sterimol/B2: 3.5913	Sterimol/B3: 6.32522
Sterimol/B4: 7.9827	Sterimol/L: 14.3694

Surface and Volume Properties
Accessible surface: 591.714	Positive charged surface: 355.408	Negative charged surface: 236.306	Volume: 345.875
Hydrophobic surface: 409.91	Hydrophilic surface: 181.804

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:

Parent related molecule:

MMs00443905
ASINEX-ZINC06679979