MMsINC Database Search


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MMsINC code: MMs02974629

Type: Neutral
Formula: C₁₆H₂₇NO₃S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1ccc(OCCCC)cc1

InChI:

InChI=1/C16H27NO3S/c1-4-7-14-20-15-8-10-16(11-9-15)21(18,19)17(12-5-2)13-6-3/h8-11H,4-7,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7632 kcal/mol

Physical Properties
Molecular Weight: 313.462 g/mol	logS: -3.45098	SlogP: 3.6762	Reactive groups: 0

Topological Properties
Globularity: 0.0714489	Sterimol/B1: 2.6951	Sterimol/B2: 4.88163	Sterimol/B3: 5.32917
Sterimol/B4: 5.83367	Sterimol/L: 17.2957

Surface and Volume Properties
Accessible surface: 602.301	Positive charged surface: 409.098	Negative charged surface: 193.203	Volume: 319.625
Hydrophobic surface: 476.918	Hydrophilic surface: 125.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.