MMsINC Database Search


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MMsINC code: MMs02840231

Type: Ionized
Formula: C₁₅H₂₄NO₂S+

SMILES:

S(CC)c1ccc(cc1)C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C15H23NO2S/c1-4-16(5-2)11-12-18-15(17)13-7-9-14(10-8-13)19-6-3/h7-10H,4-6,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0182 kcal/mol

Physical Properties
Molecular Weight: 282.428 g/mol	logS: -3.64314	SlogP: 1.8801	Reactive groups: 0

Topological Properties
Globularity: 0.0671173	Sterimol/B1: 2.47222	Sterimol/B2: 4.95271	Sterimol/B3: 4.9687
Sterimol/B4: 5.52439	Sterimol/L: 16.4685

Surface and Volume Properties
Accessible surface: 562.847	Positive charged surface: 389.153	Negative charged surface: 173.694	Volume: 297.25
Hydrophobic surface: 417.018	Hydrophilic surface: 145.829

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02840230
PUBCHEM-ZINC01997664