MMsINC Database Search


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MMsINC code: MMs00715529

Type: Neutral
Formula: C₁₆H₂₁Cl₂NO₄S

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)NC(CCSC)C(OC)=O

InChI:

InChI=1/C16H21Cl2NO4S/c1-22-16(21)13(7-9-24-2)19-15(20)4-3-8-23-14-6-5-11(17)10-12(14)18/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2852 kcal/mol

Physical Properties
Molecular Weight: 394.319 g/mol	logS: -4.76192	SlogP: 3.5633	Reactive groups: 0

Topological Properties
Globularity: 0.0414348	Sterimol/B1: 2.11022	Sterimol/B2: 3.37386	Sterimol/B3: 4.92885
Sterimol/B4: 10.6485	Sterimol/L: 19.1797

Surface and Volume Properties
Accessible surface: 696.4	Positive charged surface: 389.489	Negative charged surface: 306.911	Volume: 347.25
Hydrophobic surface: 585.968	Hydrophilic surface: 110.432

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

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Ions/Tautomers related molecules: no related molecules available.