MMsINC Database Search


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MMsINC code: MMs02760549

Type: Neutral
Formula: C₁₉H₁₅Cl₃N₂O₂S

SMILES:

Clc1cc(Cl)ccc1CN(S(=O)(=O)c1ccc(Cl)cc1)Cc1cccnc1

InChI:

InChI=1/C19H15Cl3N2O2S/c20-16-5-7-18(8-6-16)27(25,26)24(12-14-2-1-9-23-11-14)13-15-3-4-17(21)10-19(15)22/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4138 kcal/mol

Physical Properties
Molecular Weight: 441.766 g/mol	logS: -5.77897	SlogP: 5.9657	Reactive groups: 0

Topological Properties
Globularity: 0.118016	Sterimol/B1: 2.76202	Sterimol/B2: 3.81714	Sterimol/B3: 4.18672
Sterimol/B4: 7.31669	Sterimol/L: 16.9271

Surface and Volume Properties
Accessible surface: 593.979	Positive charged surface: 246.268	Negative charged surface: 347.711	Volume: 365.125
Hydrophobic surface: 519.852	Hydrophilic surface: 74.127

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.