MMsINC Database Search


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MMsINC code: MMs01852935

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CC=C)c1N)cccc3)c1cc(ccc1)C

InChI:

InChI=1/C20H18N4O2S/c1-3-11-24-19(21)18(27(25,26)14-8-6-7-13(2)12-14)17-20(24)23-16-10-5-4-9-15(16)22-17/h3-10,12H,1,11,21H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.231 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -5.51325	SlogP: 3.76032	Reactive groups: 0

Topological Properties
Globularity: 0.0960898	Sterimol/B1: 2.69982	Sterimol/B2: 5.20236	Sterimol/B3: 5.58873
Sterimol/B4: 7.92363	Sterimol/L: 13.7815

Surface and Volume Properties
Accessible surface: 619.388	Positive charged surface: 337.949	Negative charged surface: 281.439	Volume: 349.875
Hydrophobic surface: 452.362	Hydrophilic surface: 167.026

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.