MMsINC Database Search


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MMsINC code: MMs01278858

Type: Neutral
Formula: C₂₄H₁₇N₃OS

SMILES:

s1c2ncnc(Oc3ccc(Nc4ccccc4)cc3)c2cc1-c1ccccc1

InChI:

InChI=1/C24H17N3OS/c1-3-7-17(8-4-1)22-15-21-23(25-16-26-24(21)29-22)28-20-13-11-19(12-14-20)27-18-9-5-2-6-10-18/h1-16,27H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.55 kcal/mol

Physical Properties
Molecular Weight: 395.486 g/mol	logS: -8.66214	SlogP: 6.8942	Reactive groups: 0

Topological Properties
Globularity: 0.0264415	Sterimol/B1: 2.84602	Sterimol/B2: 3.26801	Sterimol/B3: 3.71048
Sterimol/B4: 8.24127	Sterimol/L: 21.0156

Surface and Volume Properties
Accessible surface: 674.946	Positive charged surface: 366.064	Negative charged surface: 304.27	Volume: 375.25
Hydrophobic surface: 589.174	Hydrophilic surface: 85.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.