MMsINC Database Search


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MMsINC code: MMs01851724

Type: Neutral
Formula: C₂₀H₁₈N₄O₃S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CC=C)c1N)cccc3)c1ccc(OC)cc1

InChI:

InChI=1/C20H18N4O3S/c1-3-12-24-19(21)18(28(25,26)14-10-8-13(27-2)9-11-14)17-20(24)23-16-7-5-4-6-15(16)22-17/h3-11H,1,12,21H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.585 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -5.08971	SlogP: 3.4605	Reactive groups: 0

Topological Properties
Globularity: 0.101787	Sterimol/B1: 2.16367	Sterimol/B2: 6.14852	Sterimol/B3: 6.34349
Sterimol/B4: 7.19797	Sterimol/L: 15.3655

Surface and Volume Properties
Accessible surface: 636.765	Positive charged surface: 373.483	Negative charged surface: 263.283	Volume: 353.375
Hydrophobic surface: 458.215	Hydrophilic surface: 178.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.