MMsINC Database Search


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MMsINC code: MMs01255638

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)Nc1cc(ccc1)C#N

InChI:

InChI=1/C18H18ClN3O3S/c1-3-22(4-2)26(24,25)17-11-14(8-9-16(17)19)18(23)21-15-7-5-6-13(10-15)12-20/h5-11H,3-4H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9427 kcal/mol

Physical Properties
Molecular Weight: 391.879 g/mol	logS: -5.00807	SlogP: 3.49448	Reactive groups: 0

Topological Properties
Globularity: 0.0415258	Sterimol/B1: 2.31531	Sterimol/B2: 4.02601	Sterimol/B3: 5.66575
Sterimol/B4: 7.24421	Sterimol/L: 16.8932

Surface and Volume Properties
Accessible surface: 610.018	Positive charged surface: 316.397	Negative charged surface: 293.621	Volume: 345.5
Hydrophobic surface: 403.325	Hydrophilic surface: 206.693

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.