MMsINC Database Search


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MMsINC code: MMs00652711

Type: Neutral
Formula: C₁₉H₁₅ClN₄S

SMILES:

Clc1ccccc1-c1nnc(SCc2ccc(cc2)C#N)n1CC=C

InChI:

InChI=1/C19H15ClN4S/c1-2-11-24-18(16-5-3-4-6-17(16)20)22-23-19(24)25-13-15-9-7-14(12-21)8-10-15/h2-10H,1,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9666 kcal/mol

Physical Properties
Molecular Weight: 366.876 g/mol	logS: -7.53554	SlogP: 5.48128	Reactive groups: 0

Topological Properties
Globularity: 0.0674893	Sterimol/B1: 2.14589	Sterimol/B2: 3.98783	Sterimol/B3: 4.19066
Sterimol/B4: 7.24534	Sterimol/L: 20.071

Surface and Volume Properties
Accessible surface: 627.485	Positive charged surface: 299.337	Negative charged surface: 328.148	Volume: 343
Hydrophobic surface: 432.021	Hydrophilic surface: 195.464

Pharmacophoric Properties
Hydrogen bond donors: 0	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.