MMsINC Database Search


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MMsINC code: MMs00131697

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S

SMILES:

s1c2nc3cc(OC)ccc3cc2c(N)c1C(=O)Nc1ccccc1

InChI:

InChI=1/C19H15N3O2S/c1-24-13-8-7-11-9-14-16(20)17(25-19(14)22-15(11)10-13)18(23)21-12-5-3-2-4-6-12/h2-10H,20H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7844 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -6.13252	SlogP: 4.2926	Reactive groups: 0

Topological Properties
Globularity: 0.00785198	Sterimol/B1: 2.64844	Sterimol/B2: 2.72726	Sterimol/B3: 3.40752
Sterimol/B4: 4.96574	Sterimol/L: 20.7388

Surface and Volume Properties
Accessible surface: 584.213	Positive charged surface: 335.767	Negative charged surface: 237.92	Volume: 319.25
Hydrophobic surface: 463.559	Hydrophilic surface: 120.654

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.