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MMsINC code: MMs01420986

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₄S

SMILES:

Clc1cc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1Cl

InChI:

InChI=1/C18H18Cl2N2O4S/c19-16-7-6-14(12-17(16)20)26-13-18(23)21-8-10-22(11-9-21)27(24,25)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1302 kcal/mol

Physical Properties
Molecular Weight: 429.324 g/mol	logS: -4.82716	SlogP: 2.9053	Reactive groups: 0

Topological Properties
Globularity: 0.0635715	Sterimol/B1: 2.33093	Sterimol/B2: 3.40731	Sterimol/B3: 5.7375
Sterimol/B4: 6.62325	Sterimol/L: 18.9201

Surface and Volume Properties
Accessible surface: 649.007	Positive charged surface: 313.214	Negative charged surface: 335.793	Volume: 359.5
Hydrophobic surface: 554.582	Hydrophilic surface: 94.425

Pharmacophoric Properties
Hydrogen bond donors: 0	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.