MMsINC Database Search


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MMsINC code: MMs01666066

Type: Neutral
Formula: C₁₆H₂₉N₂O₃S+

SMILES:

S(=O)(=O)(NC(CCC[NH+](CC)CC)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H28N2O3S/c1-5-18(6-2)13-7-8-14(3)17-22(19,20)16-11-9-15(21-4)10-12-16/h9-12,14,17H,5-8,13H2,1-4H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9999 kcal/mol

Physical Properties
Molecular Weight: 329.485 g/mol	logS: -2.53191	SlogP: 1.0669	Reactive groups: 0

Topological Properties
Globularity: 0.122147	Sterimol/B1: 2.40811	Sterimol/B2: 3.81843	Sterimol/B3: 4.89054
Sterimol/B4: 6.98371	Sterimol/L: 17.3765

Surface and Volume Properties
Accessible surface: 620.1	Positive charged surface: 449.315	Negative charged surface: 170.785	Volume: 338
Hydrophobic surface: 467.633	Hydrophilic surface: 152.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01666067
ENAMINE-ZINC06509654