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MMsINC code: MMs01538382

Type: Neutral
Formula: C₁₄H₁₆NO₃S-

SMILES:

S(CC(=O)NC1CCCc2c1cccc2)CC(=O)[O-]

InChI:

InChI=1/C14H17NO3S/c16-13(8-19-9-14(17)18)15-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12H,3,5,7-9H2,(H,15,16)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8552 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.68004	SlogP: 0.75877	Reactive groups: 0

Topological Properties
Globularity: 0.0614461	Sterimol/B1: 2.448	Sterimol/B2: 3.26514	Sterimol/B3: 3.33254
Sterimol/B4: 7.42902	Sterimol/L: 14.4184

Surface and Volume Properties
Accessible surface: 509.903	Positive charged surface: 288.871	Negative charged surface: 221.032	Volume: 259.75
Hydrophobic surface: 350.887	Hydrophilic surface: 159.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01538383
ENAMINE-ZINC04325188