MMsINC Database Search


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MMsINC code: MMs01014714

Type: Neutral
Formula: C₁₉H₁₈ClNO₂S

SMILES:

Clc1ccc(Sc2c3c(n(C)c2C(OCC)=O)cc(cc3)C)cc1

InChI:

InChI=1/C19H18ClNO2S/c1-4-23-19(22)17-18(24-14-8-6-13(20)7-9-14)15-10-5-12(2)11-16(15)21(17)3/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2778 kcal/mol

Physical Properties
Molecular Weight: 359.877 g/mol	logS: -6.48412	SlogP: 5.82722	Reactive groups: 0

Topological Properties
Globularity: 0.131056	Sterimol/B1: 2.3531	Sterimol/B2: 4.4541	Sterimol/B3: 4.57521
Sterimol/B4: 10.949	Sterimol/L: 14.6573

Surface and Volume Properties
Accessible surface: 604.951	Positive charged surface: 332.128	Negative charged surface: 270.009	Volume: 336.375
Hydrophobic surface: 556.658	Hydrophilic surface: 48.293

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

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: no related molecules available.