MMsINC Database Search


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MMsINC code: MMs02161894

Type: Neutral
Formula: C₂₀H₂₁ClO₃S

SMILES:

Clc1ccc(SC(=O)c2c(cc(cc2C)C)CC(C(O)=O)(C)C)cc1

InChI:

InChI=1/C20H21ClO3S/c1-12-9-13(2)17(14(10-12)11-20(3,4)19(23)24)18(22)25-16-7-5-15(21)6-8-16/h5-10H,11H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6595 kcal/mol

Physical Properties
Molecular Weight: 376.904 g/mol	logS: -6.55995	SlogP: 5.54261	Reactive groups: 0

Topological Properties
Globularity: 0.0841729	Sterimol/B1: 3.31121	Sterimol/B2: 4.19935	Sterimol/B3: 4.55739
Sterimol/B4: 7.86028	Sterimol/L: 16.42

Surface and Volume Properties
Accessible surface: 598.355	Positive charged surface: 296.19	Negative charged surface: 302.164	Volume: 348.625
Hydrophobic surface: 454.753	Hydrophilic surface: 143.602

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02161895
MAYBRIDGE-ZINC03162365