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MMsINC code: MMs01699652

Type: Ionized
Formula: C₁₉H₁₆NO₂S-

SMILES:

s1c2c(nc1/C(=C/c1cc(ccc1)C)/CCC(=O)[O-])cccc2

InChI:

InChI=1/C19H17NO2S/c1-13-5-4-6-14(11-13)12-15(9-10-18(21)22)19-20-16-7-2-3-8-17(16)23-19/h2-8,11-12H,9-10H2,1H3,(H,21,22)/p-1/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3674 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.65273	SlogP: 3.67542	Reactive groups: 0

Topological Properties
Globularity: 0.0825695	Sterimol/B1: 2.32632	Sterimol/B2: 2.3676	Sterimol/B3: 5.25496
Sterimol/B4: 8.81786	Sterimol/L: 16.321

Surface and Volume Properties
Accessible surface: 574.507	Positive charged surface: 301.013	Negative charged surface: 273.495	Volume: 309.5
Hydrophobic surface: 457.046	Hydrophilic surface: 117.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01699651
ENAMINE-ZINC06790536