MMsINC Database Search


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MMsINC code: MMs03124156

Type: Neutral
Formula: C₂₃H₁₇N₅OS

SMILES:

s1cccc1C(=O)C1=NN(C(=N)C(=C1)c1[nH]c2c(n1)cccc2)c1ccccc1C

InChI:

InChI=1/C23H17N5OS/c1-14-7-2-5-10-19(14)28-22(24)15(23-25-16-8-3-4-9-17(16)26-23)13-18(27-28)21(29)20-11-6-12-30-20/h2-13,24H,1H3,(H,25,26)/b24-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.71 kcal/mol

Physical Properties
Molecular Weight: 411.489 g/mol	logS: -6.96984	SlogP: 5.05259	Reactive groups: 0

Topological Properties
Globularity: 0.0404678	Sterimol/B1: 2.38862	Sterimol/B2: 5.25056	Sterimol/B3: 5.52832
Sterimol/B4: 7.4374	Sterimol/L: 17.659

Surface and Volume Properties
Accessible surface: 649.742	Positive charged surface: 332.891	Negative charged surface: 316.852	Volume: 376.625
Hydrophobic surface: 542.624	Hydrophilic surface: 107.118

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.