MMsINC Database Search


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MMsINC code: MMs01772560

Type: Neutral
Formula: C₂₀H₁₆ClN₃OS

SMILES:

Clc1ccc(cc1)-c1c2c(sc1)ncnc2Nc1ccc(OCC)cc1

InChI:

InChI=1/C20H16ClN3OS/c1-2-25-16-9-7-15(8-10-16)24-19-18-17(11-26-20(18)23-12-22-19)13-3-5-14(21)6-4-13/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)=94.1168 kcal/mol

Physical Properties
Molecular Weight: 381.887 g/mol	logS: -8.02251	SlogP: 6.154	Reactive groups: 0

Topological Properties
Globularity: 0.0430806	Sterimol/B1: 3.12795	Sterimol/B2: 3.36444	Sterimol/B3: 6.51563
Sterimol/B4: 6.55434	Sterimol/L: 16.4293

Surface and Volume Properties
Accessible surface: 616.709	Positive charged surface: 320.825	Negative charged surface: 291.32	Volume: 344.25
Hydrophobic surface: 519.239	Hydrophilic surface: 97.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.