MMsINC Database Search


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MMsINC code: MMs00727618

Type: Neutral
Formula: C₂₀H₁₆ClN₅OS₂

SMILES:

Clc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(n2)cccc3)n1CC=C

InChI:

InChI=1/C20H16ClN5OS2/c1-2-11-26-18(13-7-3-4-8-14(13)21)24-25-20(26)28-12-17(27)23-19-22-15-9-5-6-10-16(15)29-19/h2-10H,1,11-12H2,(H,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5931 kcal/mol

Physical Properties
Molecular Weight: 441.967 g/mol	logS: -8.69999	SlogP: 5.3914	Reactive groups: 0

Topological Properties
Globularity: 0.0216673	Sterimol/B1: 2.097	Sterimol/B2: 2.87981	Sterimol/B3: 4.74558
Sterimol/B4: 7.70511	Sterimol/L: 22.4922

Surface and Volume Properties
Accessible surface: 699.717	Positive charged surface: 343.589	Negative charged surface: 356.128	Volume: 383.5
Hydrophobic surface: 501.642	Hydrophilic surface: 198.075

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.