MMsINC Database Search


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MMsINC code: MMs03106879

Type: Neutral
Formula: C₁₈H₁₅N₅O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc(-n2ccnc2)c2c(n1)cccc2)C

InChI:

InChI=1/C18H15N5O2S/c1-26(24,25)22-14-6-4-5-13(11-14)17-20-16-8-3-2-7-15(16)18(21-17)23-10-9-19-12-23/h2-12,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6548 kcal/mol

Physical Properties
Molecular Weight: 365.417 g/mol	logS: -5.29141	SlogP: 2.854	Reactive groups: 0

Topological Properties
Globularity: 0.0435937	Sterimol/B1: 2.12663	Sterimol/B2: 4.58329	Sterimol/B3: 5.53667
Sterimol/B4: 6.28728	Sterimol/L: 15.9183

Surface and Volume Properties
Accessible surface: 586.382	Positive charged surface: 328.183	Negative charged surface: 248.373	Volume: 322.625
Hydrophobic surface: 425.11	Hydrophilic surface: 161.272

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.