MMsINC Database Search


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MMsINC code: MMs00234804

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C14H19NO4S/c1-11-4-3-9-15(10-11)20(17,18)13-7-5-12(6-8-13)14(16)19-2/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.295 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.63609	SlogP: 1.8938	Reactive groups: 0

Topological Properties
Globularity: 0.0745703	Sterimol/B1: 2.34603	Sterimol/B2: 2.76532	Sterimol/B3: 5.06082
Sterimol/B4: 6.05767	Sterimol/L: 16.0872

Surface and Volume Properties
Accessible surface: 520.795	Positive charged surface: 352.181	Negative charged surface: 168.615	Volume: 273.375
Hydrophobic surface: 405.797	Hydrophilic surface: 114.998

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.