MMsINC Database Search


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MMsINC code: MMs00112172

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C14H19NO4S/c1-11-6-8-15(9-7-11)20(17,18)13-5-3-4-12(10-13)14(16)19-2/h3-5,10-11H,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2386 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.94954	SlogP: 1.8938	Reactive groups: 0

Topological Properties
Globularity: 0.0599279	Sterimol/B1: 2.5859	Sterimol/B2: 2.99847	Sterimol/B3: 4.88351
Sterimol/B4: 6.03665	Sterimol/L: 16.2444

Surface and Volume Properties
Accessible surface: 524.301	Positive charged surface: 354.847	Negative charged surface: 169.454	Volume: 274.75
Hydrophobic surface: 408.812	Hydrophilic surface: 115.489

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.