MMsINC Database Search


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MMsINC code: MMs02877554

Type: Neutral
Formula: C₁₈H₃₀NO₂S+

SMILES:

S(C(COC(=O)CC)c1ccccc1)CC[N+](CC)(CC)C

InChI:

InChI=1/C18H30NO2S/c1-5-18(20)21-15-17(16-11-9-8-10-12-16)22-14-13-19(4,6-2)7-3/h8-12,17H,5-7,13-15H2,1-4H3/q+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.175 kcal/mol

Physical Properties
Molecular Weight: 324.509 g/mol	logS: -3.38955	SlogP: 3.996	Reactive groups: 1

Topological Properties
Globularity: 0.0656335	Sterimol/B1: 2.90217	Sterimol/B2: 3.47974	Sterimol/B3: 3.83618
Sterimol/B4: 7.59706	Sterimol/L: 18.5716

Surface and Volume Properties
Accessible surface: 619.933	Positive charged surface: 443.722	Negative charged surface: 176.211	Volume: 344.875
Hydrophobic surface: 473.025	Hydrophilic surface: 146.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.