MMsINC Database Search


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MMsINC code: MMs01266976

Type: Neutral
Formula: C₂₃H₁₅N₅S

SMILES:

S1Cc2n(-c3c1cccc3)c(nn2)-c1cc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C23H15N5S/c1-2-8-17-15(7-1)16(13-19(25-17)18-9-5-6-12-24-18)23-27-26-22-14-29-21-11-4-3-10-20(21)28(22)23/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.975 kcal/mol

Physical Properties
Molecular Weight: 393.474 g/mol	logS: -7.05691	SlogP: 5.4166	Reactive groups: 0

Topological Properties
Globularity: 0.152443	Sterimol/B1: 2.51409	Sterimol/B2: 3.90737	Sterimol/B3: 4.36457
Sterimol/B4: 10.1165	Sterimol/L: 14.7363

Surface and Volume Properties
Accessible surface: 606.997	Positive charged surface: 333.609	Negative charged surface: 271.076	Volume: 359.625
Hydrophobic surface: 488.022	Hydrophilic surface: 118.975

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.