MMsINC Database Search


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MMsINC code: MMs02021596

Type: Ionized
Formula: C₁₈H₂₂ClN₂O₂S+

SMILES:

Clc1cc(ccc1)C(=O)NC(C([NH+]1CCOCC1)c1sccc1)C

InChI:

InChI=1/C18H21ClN2O2S/c1-13(20-18(22)14-4-2-5-15(19)12-14)17(16-6-3-11-24-16)21-7-9-23-10-8-21/h2-6,11-13,17H,7-10H2,1H3,(H,20,22)/p+1/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7252 kcal/mol

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

Topological Properties
Globularity: 0.131472	Sterimol/B1: 2.17107	Sterimol/B2: 3.85843	Sterimol/B3: 6.11602
Sterimol/B4: 6.86124	Sterimol/L: 15.5076

Surface and Volume Properties
Accessible surface: 593.38	Positive charged surface: 345.879	Negative charged surface: 247.501	Volume: 345.125
Hydrophobic surface: 520.821	Hydrophilic surface: 72.559

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:

MMs02021595
IFLAB-ZINC04139325