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MMsINC code: MMs00495379

Type: Ionized
Formula: C₁₄H₁₈NO₄S-

SMILES:

S1CC(NC1c1cc(OCC)c(OCC)cc1)C(=O)[O-]

InChI:

InChI=1/C14H19NO4S/c1-3-18-11-6-5-9(7-12(11)19-4-2)13-15-10(8-20-13)14(16)17/h5-7,10,13,15H,3-4,8H2,1-2H3,(H,16,17)/p-1/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.289 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -3.1583	SlogP: 1.033	Reactive groups: 0

Topological Properties
Globularity: 0.0459398	Sterimol/B1: 2.55636	Sterimol/B2: 3.45517	Sterimol/B3: 3.55775
Sterimol/B4: 8.82774	Sterimol/L: 15.0543

Surface and Volume Properties
Accessible surface: 547.927	Positive charged surface: 348.647	Negative charged surface: 199.28	Volume: 278.125
Hydrophobic surface: 349.245	Hydrophilic surface: 198.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00495378
CHEMBLOCK-ZINC00086122