MMsINC Database Search


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MMsINC code: MMs00488367

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(OC)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8986 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.48939	SlogP: 1.56872	Reactive groups: 0

Topological Properties
Globularity: 0.0617124	Sterimol/B1: 2.22656	Sterimol/B2: 3.41938	Sterimol/B3: 4.13607
Sterimol/B4: 5.47997	Sterimol/L: 17.0738

Surface and Volume Properties
Accessible surface: 527.82	Positive charged surface: 350.489	Negative charged surface: 177.331	Volume: 273.75
Hydrophobic surface: 438.808	Hydrophilic surface: 89.012

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.