MMsINC Database Search


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MMsINC code: MMs01211796

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₂S

SMILES:

Clc1ccccc1C1SCC(=O)N1C(CC(C)C)C(=O)NCC

InChI:

InChI=1/C17H23ClN2O2S/c1-4-19-16(22)14(9-11(2)3)20-15(21)10-23-17(20)12-7-5-6-8-13(12)18/h5-8,11,14,17H,4,9-10H2,1-3H3,(H,19,22)/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4176 kcal/mol

Physical Properties
Molecular Weight: 354.902 g/mol	logS: -5.23996	SlogP: 3.5603	Reactive groups: 0

Topological Properties
Globularity: 0.346403	Sterimol/B1: 3.20263	Sterimol/B2: 4.76875	Sterimol/B3: 5.86725
Sterimol/B4: 6.4723	Sterimol/L: 13.0392

Surface and Volume Properties
Accessible surface: 572.675	Positive charged surface: 329.632	Negative charged surface: 243.043	Volume: 331.25
Hydrophobic surface: 431.193	Hydrophilic surface: 141.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.