MMsINC Database Search


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MMsINC code: MMs01171364

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₃S

SMILES:

Clc1ccccc1C1SCC(N1C(=O)COC)C(=O)NCCCC

InChI:

InChI=1/C17H23ClN2O3S/c1-3-4-9-19-16(22)14-11-24-17(20(14)15(21)10-23-2)12-7-5-6-8-13(12)18/h5-8,14,17H,3-4,9-11H2,1-2H3,(H,19,22)/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7864 kcal/mol

Physical Properties
Molecular Weight: 370.901 g/mol	logS: -4.54017	SlogP: 2.9408	Reactive groups: 0

Topological Properties
Globularity: 0.189698	Sterimol/B1: 3.35925	Sterimol/B2: 4.67712	Sterimol/B3: 5.4514
Sterimol/B4: 6.34359	Sterimol/L: 15.8131

Surface and Volume Properties
Accessible surface: 619.674	Positive charged surface: 413.013	Negative charged surface: 206.661	Volume: 341.625
Hydrophobic surface: 503.39	Hydrophilic surface: 116.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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.