MMsINC Database Search


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MMsINC code: MMs01851268

Type: Neutral
Formula: C₂₃H₁₈N₆O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(\N=C\c2ncccc2)c1N)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C23H18N6O2S/c1-15-9-11-17(12-10-15)32(30,31)21-20-23(28-19-8-3-2-7-18(19)27-20)29(22(21)24)26-14-16-6-4-5-13-25-16/h2-14H,24H2,1H3/b26-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.745 kcal/mol

Physical Properties
Molecular Weight: 442.503 g/mol	logS: -5.91894	SlogP: 3.58512	Reactive groups: 0

Topological Properties
Globularity: 0.0985118	Sterimol/B1: 2.48213	Sterimol/B2: 2.96668	Sterimol/B3: 6.57213
Sterimol/B4: 10.6364	Sterimol/L: 18.1613

Surface and Volume Properties
Accessible surface: 716.247	Positive charged surface: 398.756	Negative charged surface: 317.491	Volume: 395.75
Hydrophobic surface: 556.492	Hydrophilic surface: 159.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.