MMsINC Database Search


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MMsINC code: MMs02746562

Type: Neutral
Formula: C₁₈H₁₇ClN₂OS

SMILES:

Clc1cc(ccc1C)CC(=O)Nc1sc2c(CCCC2)c1C#N

InChI:

InChI=1/C18H17ClN2OS/c1-11-6-7-12(8-15(11)19)9-17(22)21-18-14(10-20)13-4-2-3-5-16(13)23-18/h6-8H,2-5,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2748 kcal/mol

Physical Properties
Molecular Weight: 344.866 g/mol	logS: -5.71585	SlogP: 4.64151	Reactive groups: 0

Topological Properties
Globularity: 0.0451321	Sterimol/B1: 2.75858	Sterimol/B2: 3.57264	Sterimol/B3: 4.77768
Sterimol/B4: 7.45003	Sterimol/L: 17.7257

Surface and Volume Properties
Accessible surface: 590.571	Positive charged surface: 342.128	Negative charged surface: 248.443	Volume: 316.25
Hydrophobic surface: 492.816	Hydrophilic surface: 97.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.