MMsINC Database Search


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MMsINC code: MMs03607041

Type: Neutral
Formula: C₂₀H₂₂N₄S

SMILES:

S=C1NN=C(N1\N=C\c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H22N4S/c1-14-5-9-16(10-6-14)18-22-23-19(25)24(18)21-13-15-7-11-17(12-8-15)20(2,3)4/h5-13H,1-4H3,(H,23,25)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.898 kcal/mol

Physical Properties
Molecular Weight: 350.49 g/mol	logS: -7.56311	SlogP: 4.17832	Reactive groups: 0

Topological Properties
Globularity: 0.026543	Sterimol/B1: 2.02789	Sterimol/B2: 3.50425	Sterimol/B3: 3.70454
Sterimol/B4: 10.9046	Sterimol/L: 16.3066

Surface and Volume Properties
Accessible surface: 621.687	Positive charged surface: 342.798	Negative charged surface: 278.889	Volume: 350.75
Hydrophobic surface: 419.797	Hydrophilic surface: 201.89

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.