MMsINC Database Search


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MMsINC code: MMs01890864

Type: Neutral
Formula: C₂₀H₁₆N₄S

SMILES:

S=C/1N(N=C(C)\C\1=C\Nc1c2ncccc2ccc1)c1ccccc1

InChI:

InChI=1/C20H16N4S/c1-14-17(20(25)24(23-14)16-9-3-2-4-10-16)13-22-18-11-5-7-15-8-6-12-21-19(15)18/h2-13,22H,1H3/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.237 kcal/mol

Physical Properties
Molecular Weight: 344.442 g/mol	logS: -5.87168	SlogP: 4.7541	Reactive groups: 0

Topological Properties
Globularity: 0.0197693	Sterimol/B1: 2.05225	Sterimol/B2: 2.82386	Sterimol/B3: 3.22028
Sterimol/B4: 9.3793	Sterimol/L: 16.8198

Surface and Volume Properties
Accessible surface: 591.997	Positive charged surface: 330.133	Negative charged surface: 256.531	Volume: 331.5
Hydrophobic surface: 510.392	Hydrophilic surface: 81.605

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.