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MMsINC code: MMs01535179

Type: Ionized
Formula: C₁₆H₁₄NO₂S-

SMILES:

s1cccc1-c1[nH]c2c(cc(cc2)C)c1CCC(=O)[O-]

InChI:

InChI=1/C16H15NO2S/c1-10-4-6-13-12(9-10)11(5-7-15(18)19)16(17-13)14-3-2-8-20-14/h2-4,6,8-9,17H,5,7H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6256 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -4.33967	SlogP: 2.88729	Reactive groups: 0

Topological Properties
Globularity: 0.072692	Sterimol/B1: 3.48291	Sterimol/B2: 3.7411	Sterimol/B3: 5.19225
Sterimol/B4: 6.16361	Sterimol/L: 14.4386

Surface and Volume Properties
Accessible surface: 519.423	Positive charged surface: 257.855	Negative charged surface: 257.071	Volume: 267.5
Hydrophobic surface: 402.347	Hydrophilic surface: 117.076

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

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:

MMs01535178
ENAMINE-ZINC04218266