MMsINC Database Search


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MMsINC code: MMs02888513

Type: Ionized
Formula: C₂₀H₂₈ClN₂O₃S+

SMILES:

Clc1ccc(S(=O)(=O)C2(CC2)C(=O)N2CC[NH+](CC2)C2CCCCC2)cc1

InChI:

InChI=1/C20H27ClN2O3S/c21-16-6-8-18(9-7-16)27(25,26)20(10-11-20)19(24)23-14-12-22(13-15-23)17-4-2-1-3-5-17/h6-9,17H,1-5,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1688 kcal/mol

Physical Properties
Molecular Weight: 411.974 g/mol	logS: -4.3723	SlogP: 1.7061	Reactive groups: 0

Topological Properties
Globularity: 0.0710185	Sterimol/B1: 3.33289	Sterimol/B2: 3.391	Sterimol/B3: 4.20719
Sterimol/B4: 6.34471	Sterimol/L: 18.9341

Surface and Volume Properties
Accessible surface: 644.201	Positive charged surface: 402.233	Negative charged surface: 241.968	Volume: 385
Hydrophobic surface: 536.8	Hydrophilic surface: 107.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02888512
PUBCHEM-ZINC02467334