MMsINC Database Search


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MMsINC code: MMs02462483

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N\N=C/c1nccc(-c2ccccc2)c1C)c1ccccc1

InChI:

InChI=1/C19H17N3O2S/c1-15-18(16-8-4-2-5-9-16)12-13-20-19(15)14-21-22-25(23,24)17-10-6-3-7-11-17/h2-14,22H,1H3/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.652 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -4.99427	SlogP: 3.36942	Reactive groups: 0

Topological Properties
Globularity: 0.0831586	Sterimol/B1: 2.15824	Sterimol/B2: 3.84377	Sterimol/B3: 5.1092
Sterimol/B4: 6.2543	Sterimol/L: 17.2946

Surface and Volume Properties
Accessible surface: 594.114	Positive charged surface: 326.385	Negative charged surface: 264.089	Volume: 323.875
Hydrophobic surface: 482.578	Hydrophilic surface: 111.536

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

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Ions/Tautomers related molecules: no related molecules available.