MMsINC Database Search


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MMsINC code: MMs00486173

Type: Ionized
Formula: C₁₃H₁₆NO₄S-

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)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7428 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -2.60965	SlogP: 0.6132	Reactive groups: 0

Topological Properties
Globularity: 0.187112	Sterimol/B1: 2.08789	Sterimol/B2: 3.72851	Sterimol/B3: 4.7247
Sterimol/B4: 6.72565	Sterimol/L: 12.839

Surface and Volume Properties
Accessible surface: 462.574	Positive charged surface: 253.587	Negative charged surface: 208.987	Volume: 253.75
Hydrophobic surface: 300.87	Hydrophilic surface: 161.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00486172
CHEMBLOCK-ZINC00033306