MMsINC Database Search


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MMsINC code: MMs01238789

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂O₂S

SMILES:

Clc1ccccc1NC(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1

InChI:

InChI=1/C20H18Cl2N2O2S/c21-16-10-12-17(13-11-16)27(25,26)23-14-20(15-6-2-1-3-7-15)24-19-9-5-4-8-18(19)22/h1-13,20,23-24H,14H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9216 kcal/mol

Physical Properties
Molecular Weight: 421.348 g/mol	logS: -6.05014	SlogP: 5.2206	Reactive groups: 0

Topological Properties
Globularity: 0.159347	Sterimol/B1: 2.43194	Sterimol/B2: 3.58061	Sterimol/B3: 5.69386
Sterimol/B4: 9.29019	Sterimol/L: 16.2333

Surface and Volume Properties
Accessible surface: 664.787	Positive charged surface: 274.84	Negative charged surface: 389.947	Volume: 367.125
Hydrophobic surface: 589.223	Hydrophilic surface: 75.564

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

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

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Ions/Tautomers related molecules: no related molecules available.