MMsINC Database Search


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MMsINC code: MMs01505253

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₅S

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1

InChI:

InChI=1/C19H20Cl2N2O5S/c1-27-15-3-5-16(6-4-15)29(25,26)23-10-8-22(9-11-23)19(24)13-28-18-7-2-14(20)12-17(18)21/h2-7,12H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.927 kcal/mol

Physical Properties
Molecular Weight: 459.35 g/mol	logS: -4.87754	SlogP: 2.9139	Reactive groups: 0

Topological Properties
Globularity: 0.0750219	Sterimol/B1: 3.11494	Sterimol/B2: 3.34373	Sterimol/B3: 6.30488
Sterimol/B4: 6.99148	Sterimol/L: 20.6664

Surface and Volume Properties
Accessible surface: 694.276	Positive charged surface: 372.791	Negative charged surface: 321.486	Volume: 383
Hydrophobic surface: 595.184	Hydrophilic surface: 99.092

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.