MMsINC Database Search


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MMsINC code: MMs00210634

Type: Ionized
Formula: C₁₈H₂₂ClN₂O₂S+

SMILES:

Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)Cc2cc(ccc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6854 kcal/mol

Physical Properties
Molecular Weight: 365.905 g/mol	logS: -4.29689	SlogP: 2.00422	Reactive groups: 0

Topological Properties
Globularity: 0.13122	Sterimol/B1: 3.86599	Sterimol/B2: 3.94787	Sterimol/B3: 4.51808
Sterimol/B4: 6.81069	Sterimol/L: 14.6761

Surface and Volume Properties
Accessible surface: 590.893	Positive charged surface: 336.759	Negative charged surface: 254.133	Volume: 342.25
Hydrophobic surface: 508.611	Hydrophilic surface: 82.282

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

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:

MMs00210633
ASINEX-ZINC00893423