MMsINC Database Search


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MMsINC code: MMs01255812

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1C(=O)Nc1cc(ccc1)C#N

InChI:

InChI=1/C21H16ClN3O3S/c1-25(17-8-3-2-4-9-17)29(27,28)18-10-11-20(22)19(13-18)21(26)24-16-7-5-6-15(12-16)14-23/h2-13H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.289 kcal/mol

Physical Properties
Molecular Weight: 425.896 g/mol	logS: -6.17751	SlogP: 4.28908	Reactive groups: 0

Topological Properties
Globularity: 0.0838635	Sterimol/B1: 2.19975	Sterimol/B2: 4.33378	Sterimol/B3: 5.38244
Sterimol/B4: 8.50676	Sterimol/L: 17.9337

Surface and Volume Properties
Accessible surface: 654.742	Positive charged surface: 312.351	Negative charged surface: 342.391	Volume: 368.875
Hydrophobic surface: 494.094	Hydrophilic surface: 160.648

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.