MMsINC Database Search


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MMsINC code: MMs00273403

Type: Neutral
Formula: C₁₄H₂₃NO₃S

SMILES:

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

InChI:

InChI=1/C14H23NO3S/c1-4-7-12-18-13-8-10-14(11-9-13)19(16,17)15(5-2)6-3/h8-11H,4-7,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2219 kcal/mol

Physical Properties
Molecular Weight: 285.408 g/mol	logS: -3.04744	SlogP: 2.896	Reactive groups: 0

Topological Properties
Globularity: 0.0610761	Sterimol/B1: 3.16158	Sterimol/B2: 4.09982	Sterimol/B3: 4.62114
Sterimol/B4: 4.69659	Sterimol/L: 16.9721

Surface and Volume Properties
Accessible surface: 543.975	Positive charged surface: 361.511	Negative charged surface: 182.463	Volume: 285
Hydrophobic surface: 419.78	Hydrophilic surface: 124.195

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.