MMsINC Database Search


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MMsINC code: MMs02686747

Type: Neutral
Formula: C₁₄H₂₃NO₃S

SMILES:

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

InChI:

InChI=1/C14H23NO3S/c1-4-11-15(12-5-2)19(16,17)14-9-7-13(8-10-14)18-6-3/h7-10H,4-6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7071 kcal/mol

Physical Properties
Molecular Weight: 285.408 g/mol	logS: -2.73399	SlogP: 2.896	Reactive groups: 0

Topological Properties
Globularity: 0.0852661	Sterimol/B1: 1.969	Sterimol/B2: 2.84399	Sterimol/B3: 5.19352
Sterimol/B4: 8.03929	Sterimol/L: 16.1677

Surface and Volume Properties
Accessible surface: 540.653	Positive charged surface: 356.702	Negative charged surface: 183.952	Volume: 286
Hydrophobic surface: 413.265	Hydrophilic surface: 127.388

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.