MMsINC Database Search


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MMsINC code: MMs02021602

Type: Ionized
Formula: C₁₈H₂₂ClN₂O₂S+

SMILES:

Clc1ccc(cc1)C(=O)NC(C([NH+]1CCOCC1)c1sccc1)C

InChI:

InChI=1/C18H21ClN2O2S/c1-13(20-18(22)14-4-6-15(19)7-5-14)17(16-3-2-12-24-16)21-8-10-23-11-9-21/h2-7,12-13,17H,8-11H2,1H3,(H,20,22)/p+1/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6264 kcal/mol

Physical Properties
Molecular Weight: 365.905 g/mol	logS: -4.33206	SlogP: 2.2717	Reactive groups: 0

Topological Properties
Globularity: 0.130877	Sterimol/B1: 2.18982	Sterimol/B2: 4.03139	Sterimol/B3: 6.18353
Sterimol/B4: 6.82068	Sterimol/L: 16.6147

Surface and Volume Properties
Accessible surface: 588.163	Positive charged surface: 344.185	Negative charged surface: 243.978	Volume: 347.625
Hydrophobic surface: 518.112	Hydrophilic surface: 70.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02021601
IFLAB-ZINC04139330