MMsINC Database Search


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MMsINC code: MMs00888904

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₂O₂S

SMILES:

Clc1ccc(NC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C18H20Cl2N2O2S/c19-13-5-9-15(10-6-13)21-17-3-1-2-4-18(17)22-25(23,24)16-11-7-14(20)8-12-16/h5-12,17-18,21-22H,1-4H2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4624 kcal/mol

Physical Properties
Molecular Weight: 399.342 g/mol	logS: -5.23816	SlogP: 4.695	Reactive groups: 0

Topological Properties
Globularity: 0.21017	Sterimol/B1: 3.32244	Sterimol/B2: 4.15861	Sterimol/B3: 5.29422
Sterimol/B4: 8.83521	Sterimol/L: 13.9096

Surface and Volume Properties
Accessible surface: 598.446	Positive charged surface: 276.362	Negative charged surface: 322.083	Volume: 349.25
Hydrophobic surface: 523.066	Hydrophilic surface: 75.38

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.