MMsINC Database Search


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MMsINC code: MMs02306441

Type: Neutral
Formula: C₁₄H₂₁NO₄S

SMILES:

S(=O)(=O)(N(CCCCCC(O)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C14H21NO4S/c1-12-7-9-13(10-8-12)20(18,19)15(2)11-5-3-4-6-14(16)17/h7-10H,3-6,11H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7937 kcal/mol

Physical Properties
Molecular Weight: 299.391 g/mol	logS: -2.25543	SlogP: 2.26052	Reactive groups: 0

Topological Properties
Globularity: 0.104401	Sterimol/B1: 2.06969	Sterimol/B2: 3.14047	Sterimol/B3: 4.47823
Sterimol/B4: 9.45644	Sterimol/L: 14.0389

Surface and Volume Properties
Accessible surface: 543.86	Positive charged surface: 350.568	Negative charged surface: 193.292	Volume: 284.5
Hydrophobic surface: 387.215	Hydrophilic surface: 156.645

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02306442
NCID-ZINC01670410