MMsINC Database Search


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MMsINC code: MMs00399297

Type: Neutral
Formula: C₂₀H₁₆ClN₅OS

SMILES:

Clc1ccc(cc1)-c1nc(SCC(=O)Nc2cc3[nH]c(nc3cc2)C)ncc1

InChI:

InChI=1/C20H16ClN5OS/c1-12-23-17-7-6-15(10-18(17)24-12)25-19(27)11-28-20-22-9-8-16(26-20)13-2-4-14(21)5-3-13/h2-10H,11H2,1H3,(H,23,24)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0726 kcal/mol

Physical Properties
Molecular Weight: 409.901 g/mol	logS: -7.44877	SlogP: 4.71252	Reactive groups: 0

Topological Properties
Globularity: 0.0101708	Sterimol/B1: 2.36172	Sterimol/B2: 3.86269	Sterimol/B3: 4.44773
Sterimol/B4: 5.25535	Sterimol/L: 24.0728

Surface and Volume Properties
Accessible surface: 690.256	Positive charged surface: 373.651	Negative charged surface: 311.042	Volume: 361.875
Hydrophobic surface: 535.607	Hydrophilic surface: 154.649

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.