MMsINC Database Search


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MMsINC code: MMs01978634

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1nccn1-c1ccccc1

InChI:

InChI=1/C18H17N3O2S/c1-23-16-9-7-14(8-10-16)20-17(22)13-24-18-19-11-12-21(18)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.201 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.37692	SlogP: 3.6117	Reactive groups: 0

Topological Properties
Globularity: 0.0236439	Sterimol/B1: 2.91225	Sterimol/B2: 3.43438	Sterimol/B3: 4.39967
Sterimol/B4: 6.60526	Sterimol/L: 19.0582

Surface and Volume Properties
Accessible surface: 609.256	Positive charged surface: 394.822	Negative charged surface: 214.433	Volume: 318.25
Hydrophobic surface: 502.609	Hydrophilic surface: 106.647

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.