MMsINC Database Search


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MMsINC code: MMs01199997

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃S

SMILES:

Clc1ccccc1C1SCC(=O)N1C(C(=O)N1CCOCC1)C

InChI:

InChI=1/C16H19ClN2O3S/c1-11(15(21)18-6-8-22-9-7-18)19-14(20)10-23-16(19)12-4-2-3-5-13(12)17/h2-5,11,16H,6-10H2,1H3/t11-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9878 kcal/mol

Physical Properties
Molecular Weight: 354.858 g/mol	logS: -3.86603	SlogP: 2.2568	Reactive groups: 0

Topological Properties
Globularity: 0.291784	Sterimol/B1: 2.17348	Sterimol/B2: 4.16938	Sterimol/B3: 4.76217
Sterimol/B4: 8.68312	Sterimol/L: 12.0294

Surface and Volume Properties
Accessible surface: 534.069	Positive charged surface: 324.982	Negative charged surface: 209.087	Volume: 314.75
Hydrophobic surface: 424.218	Hydrophilic surface: 109.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.