MMsINC Database Search


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MMsINC code: MMs03081653

Type: Ionized
Formula: C₂₄H₂₆ClN₂O₃S+

SMILES:

Clc1ccc(cc1)\C=C\C[NH+](Cc1ccccc1NS(=O)(=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C24H25ClN2O3S/c1-27(17-5-6-19-9-11-21(25)12-10-19)18-20-7-3-4-8-24(20)26-31(28,29)23-15-13-22(30-2)14-16-23/h3-16,26H,17-18H2,1-2H3/p+1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9233 kcal/mol

Physical Properties
Molecular Weight: 458.002 g/mol	logS: -5.95217	SlogP: 4.1439	Reactive groups: 0

Topological Properties
Globularity: 0.133489	Sterimol/B1: 4.52177	Sterimol/B2: 4.69635	Sterimol/B3: 5.8538
Sterimol/B4: 7.04442	Sterimol/L: 18.8364

Surface and Volume Properties
Accessible surface: 723.497	Positive charged surface: 414.653	Negative charged surface: 308.844	Volume: 435.875
Hydrophobic surface: 610.806	Hydrophilic surface: 112.691

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03081652
PUBCHEM-ZINC03873006