MMsINC Database Search


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MMsINC code: MMs01440794

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc(C(O)=O)c(cc1)C

InChI:

InChI=1/C14H19NO4S/c1-10-7-8-12(9-13(10)14(16)17)20(18,19)15-11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3709 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -3.13732	SlogP: 2.30422	Reactive groups: 0

Topological Properties
Globularity: 0.163324	Sterimol/B1: 3.21641	Sterimol/B2: 4.35934	Sterimol/B3: 5.30116
Sterimol/B4: 5.96848	Sterimol/L: 13.36

Surface and Volume Properties
Accessible surface: 504.758	Positive charged surface: 317.146	Negative charged surface: 187.612	Volume: 269.125
Hydrophobic surface: 344.992	Hydrophilic surface: 159.766

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

MMs01440795
ENAMINE-ZINC03436146