MMsINC Database Search


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MMsINC code: MMs02965951

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)ccc1CN(S(=O)(=O)c1ccccc1)CC(=O)NCCOC

InChI:

InChI=1/C18H20Cl2N2O4S/c1-26-10-9-21-18(23)13-22(12-14-7-8-15(19)11-17(14)20)27(24,25)16-5-3-2-4-6-16/h2-8,11H,9-10,12-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3632 kcal/mol

Physical Properties
Molecular Weight: 431.34 g/mol	logS: -4.85013	SlogP: 3.2133	Reactive groups: 0

Topological Properties
Globularity: 0.120338	Sterimol/B1: 4.10941	Sterimol/B2: 4.70165	Sterimol/B3: 4.85912
Sterimol/B4: 10.4409	Sterimol/L: 15.8766

Surface and Volume Properties
Accessible surface: 664.891	Positive charged surface: 362.484	Negative charged surface: 302.407	Volume: 372
Hydrophobic surface: 579.346	Hydrophilic surface: 85.545

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.