MMsINC Database Search


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MMsINC code: MMs00225702

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₄S₂-

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1ccc(S(=O)([O-])=[NH])cc1)Cc1ccccc1

InChI:

InChI=1/C20H18ClN2O4S2/c21-20-9-5-4-8-17(20)15-23(14-16-6-2-1-3-7-16)29(26,27)19-12-10-18(11-13-19)28(22,24)25/h1-13H,14-15H2,(H-,22,24,25)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2052 kcal/mol

Physical Properties
Molecular Weight: 449.959 g/mol	logS: -5.81953	SlogP: 4.2355	Reactive groups: 0

Topological Properties
Globularity: 0.164988	Sterimol/B1: 2.46351	Sterimol/B2: 4.14641	Sterimol/B3: 5.72872
Sterimol/B4: 7.78821	Sterimol/L: 16.6645

Surface and Volume Properties
Accessible surface: 610.106	Positive charged surface: 266.879	Negative charged surface: 343.227	Volume: 384.875
Hydrophobic surface: 456.554	Hydrophilic surface: 153.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00225701
ASINEX-ZINC00933112