MMsINC Database Search


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MMsINC code: MMs03894056

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂S

SMILES:

Clc1c2c(cccc2S(=O)(=O)N(Cc2cccnc2)CCC#N)ccc1

InChI:

InChI=1/C19H16ClN3O2S/c20-17-8-1-6-16-7-2-9-18(19(16)17)26(24,25)23(12-4-10-21)14-15-5-3-11-22-13-15/h1-3,5-9,11,13H,4,12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.106 kcal/mol

Physical Properties
Molecular Weight: 385.875 g/mol	logS: -4.67966	SlogP: 4.25918	Reactive groups: 0

Topological Properties
Globularity: 0.169576	Sterimol/B1: 3.16131	Sterimol/B2: 4.66352	Sterimol/B3: 5.43415
Sterimol/B4: 7.21084	Sterimol/L: 13.8317

Surface and Volume Properties
Accessible surface: 556.309	Positive charged surface: 305.643	Negative charged surface: 241.502	Volume: 338.875
Hydrophobic surface: 424.948	Hydrophilic surface: 131.361

Pharmacophoric Properties
Hydrogen bond donors: 0	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.