MMsINC Database Search


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MMsINC code: MMs00143140

Type: Ionized
Formula: C₁₈H₂₂ClN₂O₃S+

SMILES:

Clc1ccc(S(=O)(=O)NCC([NH+]2CCOCC2)c2ccccc2)cc1

InChI:

InChI=1/C18H21ClN2O3S/c19-16-6-8-17(9-7-16)25(22,23)20-14-18(15-4-2-1-3-5-15)21-10-12-24-13-11-21/h1-9,18,20H,10-14H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4971 kcal/mol

Physical Properties
Molecular Weight: 381.904 g/mol	logS: -3.89003	SlogP: 1.3702	Reactive groups: 0

Topological Properties
Globularity: 0.136575	Sterimol/B1: 2.41049	Sterimol/B2: 3.42792	Sterimol/B3: 4.28422
Sterimol/B4: 9.84882	Sterimol/L: 15.5061

Surface and Volume Properties
Accessible surface: 613.106	Positive charged surface: 359.254	Negative charged surface: 253.852	Volume: 351.125
Hydrophobic surface: 517.219	Hydrophilic surface: 95.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs00143139
ASINEX-ZINC00629118