MMsINC Database Search


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MMsINC code: MMs02552352

Type: Ionized
Formula: C₁₆H₂₅N₂O₂S+

SMILES:

S(=O)(=O)(N1CCC(CC1)C1CC[NH2+]CC1)c1ccccc1

InChI:

InChI=1/C16H24N2O2S/c19-21(20,16-4-2-1-3-5-16)18-12-8-15(9-13-18)14-6-10-17-11-7-14/h1-5,14-15,17H,6-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7492 kcal/mol

Physical Properties
Molecular Weight: 309.454 g/mol	logS: -2.29841	SlogP: 1.0607	Reactive groups: 0

Topological Properties
Globularity: 0.090516	Sterimol/B1: 2.35085	Sterimol/B2: 3.648	Sterimol/B3: 3.64971
Sterimol/B4: 6.14323	Sterimol/L: 15.6789

Surface and Volume Properties
Accessible surface: 538.132	Positive charged surface: 390.717	Negative charged surface: 147.415	Volume: 306.5
Hydrophobic surface: 417.296	Hydrophilic surface: 120.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02552351
OAKWOOD-ZINC04298808