MMsINC Database Search


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MMsINC code: MMs01686953

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂O₂S

SMILES:

Clc1cc(S(=O)(=O)Nc2ncc(cc2)C)ccc1Cl

InChI:

InChI=1/C12H10Cl2N2O2S/c1-8-2-5-12(15-7-8)16-19(17,18)9-3-4-10(13)11(14)6-9/h2-7H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4975 kcal/mol

Physical Properties
Molecular Weight: 317.196 g/mol	logS: -3.72889	SlogP: 3.49762	Reactive groups: 0

Topological Properties
Globularity: 0.11931	Sterimol/B1: 3.18641	Sterimol/B2: 4.10485	Sterimol/B3: 4.38107
Sterimol/B4: 6.21412	Sterimol/L: 12.827

Surface and Volume Properties
Accessible surface: 485.665	Positive charged surface: 201.281	Negative charged surface: 284.384	Volume: 254.25
Hydrophobic surface: 393.922	Hydrophilic surface: 91.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.