MMsINC Database Search


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MMsINC code: MMs02779225

Type: Neutral
Formula: C₂₂H₂₀Cl₂N₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)CN(S(=O)(=O)c1ccc(OC)cc1)c1ccc(Cl)cc1

InChI:

InChI=1/C22H20Cl2N2O4S/c1-30-20-10-12-21(13-11-20)31(28,29)26(19-8-6-18(24)7-9-19)15-22(27)25-14-16-2-4-17(23)5-3-16/h2-13H,14-15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6264 kcal/mol

Physical Properties
Molecular Weight: 479.384 g/mol	logS: -6.58173	SlogP: 4.7801	Reactive groups: 0

Topological Properties
Globularity: 0.0848009	Sterimol/B1: 1.97033	Sterimol/B2: 3.35466	Sterimol/B3: 5.21738
Sterimol/B4: 12.6792	Sterimol/L: 18.5242

Surface and Volume Properties
Accessible surface: 742.525	Positive charged surface: 371.464	Negative charged surface: 371.061	Volume: 414
Hydrophobic surface: 643.186	Hydrophilic surface: 99.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.