MMsINC Database Search


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MMsINC code: MMs02300090

Type: Neutral
Formula: C₂₀H₂₀N₄OS

SMILES:

S=C(Nc1ccccc1)c1c(N)c([nH]c1Nc1ccc(cc1)C)C(=O)C

InChI:

InChI=1/C20H20N4OS/c1-12-8-10-15(11-9-12)22-19-16(17(21)18(24-19)13(2)25)20(26)23-14-6-4-3-5-7-14/h3-11,22,24H,21H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.171 kcal/mol

Physical Properties
Molecular Weight: 364.473 g/mol	logS: -5.62462	SlogP: 4.63912	Reactive groups: 0

Topological Properties
Globularity: 0.0548341	Sterimol/B1: 2.44704	Sterimol/B2: 3.29897	Sterimol/B3: 4.37246
Sterimol/B4: 9.3321	Sterimol/L: 17.1603

Surface and Volume Properties
Accessible surface: 639.841	Positive charged surface: 356.116	Negative charged surface: 283.726	Volume: 349.625
Hydrophobic surface: 480.522	Hydrophilic surface: 159.319

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.