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MMsINC code: MMs02844241

Type: Ionized
Formula: C₁₉H₁₇ClNO₂S-

SMILES:

Clc1ccccc1C(SCC)c1c2c(n(C)c1C(=O)[O-])cccc2

InChI:

InChI=1/C19H18ClNO2S/c1-3-24-18(12-8-4-6-10-14(12)20)16-13-9-5-7-11-15(13)21(2)17(16)19(22)23/h4-11,18H,3H2,1-2H3,(H,22,23)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6687 kcal/mol

Physical Properties
Molecular Weight: 358.869 g/mol	logS: -5.7464	SlogP: 4.4924	Reactive groups: 0

Topological Properties
Globularity: 0.517662	Sterimol/B1: 2.18826	Sterimol/B2: 3.62033	Sterimol/B3: 6.83176
Sterimol/B4: 9.65193	Sterimol/L: 12.4124

Surface and Volume Properties
Accessible surface: 557.907	Positive charged surface: 299.652	Negative charged surface: 256.548	Volume: 332.75
Hydrophobic surface: 463.339	Hydrophilic surface: 94.568

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

MMs02844240
PUBCHEM-ZINC02002448