MMsINC Database Search


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MMsINC code: MMs03523833

Type: Ionized
Formula: C₁₆H₂₉N₂O₂S+

SMILES:

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

InChI:

InChI=1/C16H28N2O2S/c1-13-5-7-15(8-6-13)21(19,20)18-10-9-14(2)11-16(3,4)12-17/h5-8,14,18H,9-12,17H2,1-4H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8858 kcal/mol

Physical Properties
Molecular Weight: 313.486 g/mol	logS: -3.08959	SlogP: 1.95772	Reactive groups: 0

Topological Properties
Globularity: 0.0972413	Sterimol/B1: 2.11077	Sterimol/B2: 3.69575	Sterimol/B3: 3.92086
Sterimol/B4: 8.04166	Sterimol/L: 15.8707

Surface and Volume Properties
Accessible surface: 590.548	Positive charged surface: 398.736	Negative charged surface: 191.812	Volume: 324.375
Hydrophobic surface: 400.049	Hydrophilic surface: 190.499

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03523832
PUBCHEM-ZINC06071007