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MMsINC code: MMs02361159

Type: Neutral
Formula: C₁₃H₁₄Cl₃NO₄S

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)NC(CCSC)C(O)=O

InChI:

InChI=1/C13H14Cl3NO4S/c1-22-3-2-10(13(19)20)17-12(18)6-21-11-5-8(15)7(14)4-9(11)16/h4-5,10H,2-3,6H2,1H3,(H,17,18)(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5383 kcal/mol

Physical Properties
Molecular Weight: 386.683 g/mol	logS: -5.00019	SlogP: 3.3481	Reactive groups: 0

Topological Properties
Globularity: 0.0657818	Sterimol/B1: 2.14629	Sterimol/B2: 4.18541	Sterimol/B3: 4.93556
Sterimol/B4: 9.12052	Sterimol/L: 16.8644

Surface and Volume Properties
Accessible surface: 609.009	Positive charged surface: 258.518	Negative charged surface: 350.492	Volume: 308.75
Hydrophobic surface: 441.511	Hydrophilic surface: 167.498

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

MMs02361160
NCID-ZINC01747372