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MMsINC code: MMs01830648

Type: Neutral
Formula: C₁₈H₁₆N₆O₂S

SMILES:

S(=O)(=O)(N)c1ccc(Nc2ncnc3n(ncc23)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H16N6O2S/c1-12-2-6-14(7-3-12)24-18-16(10-22-24)17(20-11-21-18)23-13-4-8-15(9-5-13)27(19,25)26/h2-11H,1H3,(H2,19,25,26)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.448 kcal/mol

Physical Properties
Molecular Weight: 380.432 g/mol	logS: -5.68494	SlogP: 2.51492	Reactive groups: 0

Topological Properties
Globularity: 0.0232002	Sterimol/B1: 2.99565	Sterimol/B2: 3.22284	Sterimol/B3: 3.32412
Sterimol/B4: 5.69629	Sterimol/L: 20.4661

Surface and Volume Properties
Accessible surface: 623.081	Positive charged surface: 368.525	Negative charged surface: 248.607	Volume: 333.75
Hydrophobic surface: 418.745	Hydrophilic surface: 204.336

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01830649
IBS-ZINC02316035