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MMsINC code: MMs02361143

Type: Neutral
Formula: C₁₆H₂₂ClNO₄S

SMILES:

Clc1cc(C)c(OCCCC(=O)NC(CCSC)C(O)=O)cc1

InChI:

InChI=1/C16H22ClNO4S/c1-11-10-12(17)5-6-14(11)22-8-3-4-15(19)18-13(16(20)21)7-9-23-2/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9953 kcal/mol

Physical Properties
Molecular Weight: 359.874 g/mol	logS: -3.77577	SlogP: 3.12992	Reactive groups: 0

Topological Properties
Globularity: 0.0550199	Sterimol/B1: 2.40762	Sterimol/B2: 4.52072	Sterimol/B3: 5.60815
Sterimol/B4: 6.68059	Sterimol/L: 19.2615

Surface and Volume Properties
Accessible surface: 654.098	Positive charged surface: 375.7	Negative charged surface: 278.398	Volume: 331.625
Hydrophobic surface: 493.769	Hydrophilic surface: 160.329

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02361144
NCID-ZINC01747354