MMsINC Database Search


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MMsINC code: MMs00131572

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CCCCC1CC)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H19NO4S/c1-2-12-5-3-4-10-15(12)20(18,19)13-8-6-11(7-9-13)14(16)17/h6-9,12H,2-5,10H2,1H3,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3422 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.55097	SlogP: 2.338	Reactive groups: 0

Topological Properties
Globularity: 0.217018	Sterimol/B1: 2.33094	Sterimol/B2: 3.8774	Sterimol/B3: 4.94236
Sterimol/B4: 7.54589	Sterimol/L: 12.849

Surface and Volume Properties
Accessible surface: 486.221	Positive charged surface: 304.628	Negative charged surface: 181.593	Volume: 267.125
Hydrophobic surface: 316.956	Hydrophilic surface: 169.265

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00131573
ASINEX-ZINC00416480