MMsINC Database Search


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MMsINC code: MMs01712094

Type: Neutral
Formula: C₂₀H₁₇ClN₄S

SMILES:

Clc1ccc(cc1)-c1nnc(SC(Cc2ccccc2)C#N)n1CC=C

InChI:

InChI=1/C20H17ClN4S/c1-2-12-25-19(16-8-10-17(21)11-9-16)23-24-20(25)26-18(14-22)13-15-6-4-3-5-7-15/h2-11,18H,1,12-13H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6444 kcal/mol

Physical Properties
Molecular Weight: 380.903 g/mol	logS: -7.62345	SlogP: 5.27785	Reactive groups: 0

Topological Properties
Globularity: 0.124512	Sterimol/B1: 2.13704	Sterimol/B2: 4.80792	Sterimol/B3: 5.82372
Sterimol/B4: 7.92064	Sterimol/L: 17.659

Surface and Volume Properties
Accessible surface: 641.055	Positive charged surface: 304.782	Negative charged surface: 336.273	Volume: 357.875
Hydrophobic surface: 487.308	Hydrophilic surface: 153.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.