MMsINC Database Search


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MMsINC code: MMs00486172

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

S(=O)(=O)(N1CCCCC1C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H17NO4S/c1-10-4-2-3-9-14(10)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8,10H,2-4,9H2,1H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5303 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.3492	SlogP: 1.9479	Reactive groups: 0

Topological Properties
Globularity: 0.0944519	Sterimol/B1: 2.3059	Sterimol/B2: 3.55924	Sterimol/B3: 4.13038
Sterimol/B4: 6.1141	Sterimol/L: 14.4979

Surface and Volume Properties
Accessible surface: 468.513	Positive charged surface: 286.998	Negative charged surface: 181.515	Volume: 252.5
Hydrophobic surface: 309.904	Hydrophilic surface: 158.609

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

MMs00486173
CHEMBLOCK-ZINC00033306