MMsINC Database Search


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MMsINC code: MMs02366924

Type: Neutral
Formula: C₁₃H₁₉NO₄S

SMILES:

S(=O)(=O)(NCCCCCC)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H19NO4S/c1-2-3-4-5-9-14-19(17,18)12-8-6-7-11(10-12)13(15)16/h6-8,10,14H,2-5,9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.94859 kcal/mol

Physical Properties
Molecular Weight: 285.364 g/mol	logS: -3.2669	SlogP: 2.2434	Reactive groups: 0

Topological Properties
Globularity: 0.0678323	Sterimol/B1: 3.35732	Sterimol/B2: 4.67711	Sterimol/B3: 4.69847
Sterimol/B4: 6.25191	Sterimol/L: 15.1528

Surface and Volume Properties
Accessible surface: 541.281	Positive charged surface: 338.597	Negative charged surface: 202.685	Volume: 268.25
Hydrophobic surface: 336.292	Hydrophilic surface: 204.989

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02366925
NCID-ZINC01760397