MMsINC Database Search


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MMsINC code: MMs02884169

Type: Neutral
Formula: C₂₁H₁₄N₄OS

SMILES:

s1cccc1-c1nc2nc3c(nc2n1-c1ccc(cc1)C(=O)C)cccc3

InChI:

InChI=1/C21H14N4OS/c1-13(26)14-8-10-15(11-9-14)25-20(18-7-4-12-27-18)24-19-21(25)23-17-6-3-2-5-16(17)22-19/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.535 kcal/mol

Physical Properties
Molecular Weight: 370.436 g/mol	logS: -7.91625	SlogP: 4.8998	Reactive groups: 0

Topological Properties
Globularity: 0.0477433	Sterimol/B1: 2.34446	Sterimol/B2: 2.57958	Sterimol/B3: 4.43729
Sterimol/B4: 10.0944	Sterimol/L: 16.306

Surface and Volume Properties
Accessible surface: 598.873	Positive charged surface: 319.872	Negative charged surface: 279.001	Volume: 336.875
Hydrophobic surface: 496.973	Hydrophilic surface: 101.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.