MMsINC Database Search


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MMsINC code: MMs01824102

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

s1cc(nc1/C(=C\Nc1cc(ccc1)C)/C#N)-c1ccc(OC)cc1

InChI:

InChI=1/C20H17N3OS/c1-14-4-3-5-17(10-14)22-12-16(11-21)20-23-19(13-25-20)15-6-8-18(24-2)9-7-15/h3-10,12-13,22H,1-2H3/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4611 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -5.2297	SlogP: 5.1037	Reactive groups: 0

Topological Properties
Globularity: 0.00897927	Sterimol/B1: 2.15465	Sterimol/B2: 2.20638	Sterimol/B3: 2.72966
Sterimol/B4: 11.5056	Sterimol/L: 15.947

Surface and Volume Properties
Accessible surface: 597.798	Positive charged surface: 313.107	Negative charged surface: 284.692	Volume: 336.75
Hydrophobic surface: 502.089	Hydrophilic surface: 95.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.