MMsINC Database Search


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MMsINC code: MMs02783379

Type: Neutral
Formula: C₁₉H₂₂ClNO₃S

SMILES:

Clc1ccc(SC(C(=O)NCCc2cc(OC)c(OC)cc2)C)cc1

InChI:

InChI=1/C19H22ClNO3S/c1-13(25-16-7-5-15(20)6-8-16)19(22)21-11-10-14-4-9-17(23-2)18(12-14)24-3/h4-9,12-13H,10-11H2,1-3H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4994 kcal/mol

Physical Properties
Molecular Weight: 379.908 g/mol	logS: -5.57048	SlogP: 4.19667	Reactive groups: 0

Topological Properties
Globularity: 0.0567763	Sterimol/B1: 1.969	Sterimol/B2: 3.1995	Sterimol/B3: 3.8348
Sterimol/B4: 10.3845	Sterimol/L: 17.2029

Surface and Volume Properties
Accessible surface: 667.148	Positive charged surface: 412.087	Negative charged surface: 255.061	Volume: 355
Hydrophobic surface: 566.782	Hydrophilic surface: 100.366

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.