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MMsINC code: MMs02124958

Type: Neutral
Formula: C₂₀H₂₁ClO₃S

SMILES:

Clc1ccc(SC(CC(=O)c2ccc(cc2)C(C)(C)C)C(O)=O)cc1

InChI:

InChI=1/C20H21ClO3S/c1-20(2,3)14-6-4-13(5-7-14)17(22)12-18(19(23)24)25-16-10-8-15(21)9-11-16/h4-11,18H,12H2,1-3H3,(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6447 kcal/mol

Physical Properties
Molecular Weight: 376.904 g/mol	logS: -7.13716	SlogP: 5.4558	Reactive groups: 0

Topological Properties
Globularity: 0.0447661	Sterimol/B1: 2.50147	Sterimol/B2: 2.66078	Sterimol/B3: 4.66183
Sterimol/B4: 6.37491	Sterimol/L: 19.6127

Surface and Volume Properties
Accessible surface: 634.373	Positive charged surface: 327.247	Negative charged surface: 307.126	Volume: 350.5
Hydrophobic surface: 456.859	Hydrophilic surface: 177.514

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

MMs02124959
KEYORGANICS-ZINC04118195