MMsINC Database Search


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MMsINC code: MMs01525033

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C

InChI:

InChI=1/C20H22Cl2N2O4S/c1-14-2-5-17(29(26,27)24-8-10-28-11-9-24)13-18(14)20(25)23-7-6-15-3-4-16(21)12-19(15)22/h2-5,12-13H,6-11H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3328 kcal/mol

Physical Properties
Molecular Weight: 457.378 g/mol	logS: -5.50792	SlogP: 3.29519	Reactive groups: 0

Topological Properties
Globularity: 0.057985	Sterimol/B1: 2.14255	Sterimol/B2: 3.83138	Sterimol/B3: 4.77665
Sterimol/B4: 10.1379	Sterimol/L: 19.8777

Surface and Volume Properties
Accessible surface: 700.354	Positive charged surface: 380.215	Negative charged surface: 320.139	Volume: 393.125
Hydrophobic surface: 601.376	Hydrophilic surface: 98.978

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: 1

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Ions/Tautomers related molecules: no related molecules available.