MMsINC Database Search


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MMsINC code: MMs02511588

Type: Ionized
Formula: C₁₇H₂₁N₂O₂S+

SMILES:

S(=O)(=O)(N1CC(c2c1cccc2)CC[NH3+])c1ccc(cc1)C

InChI:

InChI=1/C17H20N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-12-14(10-11-18)16-4-2-3-5-17(16)19/h2-9,14H,10-12,18H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.596 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -3.52339	SlogP: 1.91952	Reactive groups: 0

Topological Properties
Globularity: 0.130596	Sterimol/B1: 2.31301	Sterimol/B2: 4.02051	Sterimol/B3: 5.84742
Sterimol/B4: 6.59154	Sterimol/L: 15.8988

Surface and Volume Properties
Accessible surface: 553.056	Positive charged surface: 359.993	Negative charged surface: 193.064	Volume: 309.375
Hydrophobic surface: 414.111	Hydrophilic surface: 138.945

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

Parent related molecule:

MMs02511587
NCID-ZINC05923594