MMsINC Database Search


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MMsINC code: MMs00401134

Type: Neutral
Formula: C₂₀H₁₈ClN₃OS

SMILES:

Clc1ccc(NC(=O)CSc2ncc(n2CC=C)-c2ccccc2)cc1

InChI:

InChI=1/C20H18ClN3OS/c1-2-12-24-18(15-6-4-3-5-7-15)13-22-20(24)26-14-19(25)23-17-10-8-16(21)9-11-17/h2-11,13H,1,12,14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6185 kcal/mol

Physical Properties
Molecular Weight: 383.903 g/mol	logS: -7.12838	SlogP: 5.3867	Reactive groups: 0

Topological Properties
Globularity: 0.0114866	Sterimol/B1: 2.19715	Sterimol/B2: 2.38604	Sterimol/B3: 3.28867
Sterimol/B4: 7.90134	Sterimol/L: 21.6365

Surface and Volume Properties
Accessible surface: 662.172	Positive charged surface: 352.322	Negative charged surface: 309.849	Volume: 356.875
Hydrophobic surface: 524.056	Hydrophilic surface: 138.116

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.