MMsINC Database Search


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MMsINC code: MMs02783870

Type: Neutral
Formula: C₂₂H₂₀Cl₂N₂O₃S

SMILES:

Clc1ccccc1CNC(=O)CN(S(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1

InChI:

InChI=1/C22H20Cl2N2O3S/c23-19-10-12-20(13-11-19)30(28,29)26(15-17-6-2-1-3-7-17)16-22(27)25-14-18-8-4-5-9-21(18)24/h1-13H,14-16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6323 kcal/mol

Physical Properties
Molecular Weight: 463.385 g/mol	logS: -6.47539	SlogP: 5.0335	Reactive groups: 0

Topological Properties
Globularity: 0.0677562	Sterimol/B1: 2.31332	Sterimol/B2: 3.74838	Sterimol/B3: 3.92663
Sterimol/B4: 11.1432	Sterimol/L: 17.6559

Surface and Volume Properties
Accessible surface: 690.299	Positive charged surface: 322.921	Negative charged surface: 367.378	Volume: 406.25
Hydrophobic surface: 614.953	Hydrophilic surface: 75.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.