MMsINC Database Search


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MMsINC code: MMs02844238

Type: Neutral
Formula: C₁₉H₁₈ClNO₂S

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)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5595 kcal/mol

Physical Properties
Molecular Weight: 359.877 g/mol	logS: -5.48595	SlogP: 5.8271	Reactive groups: 0

Topological Properties
Globularity: 0.368647	Sterimol/B1: 2.46691	Sterimol/B2: 5.12287	Sterimol/B3: 6.24471
Sterimol/B4: 8.50278	Sterimol/L: 12.9834

Surface and Volume Properties
Accessible surface: 566.191	Positive charged surface: 328.985	Negative charged surface: 233.89	Volume: 332
Hydrophobic surface: 453.719	Hydrophilic surface: 112.472

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02844239
PUBCHEM-ZINC02002447