MMsINC Database Search


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MMsINC code: MMs00993314

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H19NO4S/c16-14(17)11-7-9-13(10-8-11)20(18,19)15-12-5-3-1-2-4-6-12/h7-10,12,15H,1-6H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8471 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -3.17862	SlogP: 2.3859	Reactive groups: 0

Topological Properties
Globularity: 0.111714	Sterimol/B1: 2.32961	Sterimol/B2: 4.72789	Sterimol/B3: 4.96128
Sterimol/B4: 5.19249	Sterimol/L: 13.6123

Surface and Volume Properties
Accessible surface: 484.874	Positive charged surface: 292.437	Negative charged surface: 192.437	Volume: 267.625
Hydrophobic surface: 308.912	Hydrophilic surface: 175.962

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

MMs00993315
CHEMDIV-ZINC05152252