MMsINC Database Search


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MMsINC code: MMs02761508

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃S

SMILES:

Clc1ccc(cc1)C1SCC(N1C(=O)C)C(=O)N1CCOCC1

InChI:

InChI=1/C16H19ClN2O3S/c1-11(20)19-14(15(21)18-6-8-22-9-7-18)10-23-16(19)12-2-4-13(17)5-3-12/h2-5,14,16H,6-10H2,1H3/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4472 kcal/mol

Physical Properties
Molecular Weight: 354.858 g/mol	logS: -3.54618	SlogP: 2.2568	Reactive groups: 0

Topological Properties
Globularity: 0.184624	Sterimol/B1: 2.14719	Sterimol/B2: 3.07121	Sterimol/B3: 6.71072
Sterimol/B4: 7.21833	Sterimol/L: 13.798

Surface and Volume Properties
Accessible surface: 547.573	Positive charged surface: 339.053	Negative charged surface: 208.52	Volume: 313.625
Hydrophobic surface: 461.533	Hydrophilic surface: 86.04

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.