MMsINC Database Search


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MMsINC code: MMs00109557

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(=O)(=O)(NC1CC(CCC1)C(O)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1689 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.40502	SlogP: 1.91672	Reactive groups: 0

Topological Properties
Globularity: 0.0836533	Sterimol/B1: 2.44287	Sterimol/B2: 3.08288	Sterimol/B3: 3.89849
Sterimol/B4: 7.13727	Sterimol/L: 15.5128

Surface and Volume Properties
Accessible surface: 502.969	Positive charged surface: 302.438	Negative charged surface: 200.531	Volume: 268.625
Hydrophobic surface: 331.45	Hydrophilic surface: 171.519

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00109558
ASINEX-ZINC00287849