MMsINC Database Search


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MMsINC code: MMs01008328

Type: Neutral
Formula: C₂₀H₁₆ClN₃S

SMILES:

Clc1ccc(cc1)C=1N=C(Nc2c(N=1)cc(cc2)CC)c1sccc1

InChI:

InChI=1/C20H16ClN3S/c1-2-13-5-10-16-17(12-13)23-19(14-6-8-15(21)9-7-14)24-20(22-16)18-4-3-11-25-18/h3-12H,2H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5621 kcal/mol

Physical Properties
Molecular Weight: 365.888 g/mol	logS: -7.40808	SlogP: 5.91447	Reactive groups: 0

Topological Properties
Globularity: 0.0180801	Sterimol/B1: 2.03433	Sterimol/B2: 3.44338	Sterimol/B3: 7.42239
Sterimol/B4: 7.51006	Sterimol/L: 15.2743

Surface and Volume Properties
Accessible surface: 614.024	Positive charged surface: 285.624	Negative charged surface: 328.401	Volume: 339
Hydrophobic surface: 559.492	Hydrophilic surface: 54.532

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.