MMsINC Database Search


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MMsINC code: MMs01347674

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1ncnc2c1cccc2

InChI:

InChI=1/C18H17N3O2S/c1-12-7-8-16(23-2)15(9-12)21-17(22)10-24-18-13-5-3-4-6-14(13)19-11-20-18/h3-9,11H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.82 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.98781	SlogP: 3.67762	Reactive groups: 0

Topological Properties
Globularity: 0.0147259	Sterimol/B1: 1.99409	Sterimol/B2: 2.39859	Sterimol/B3: 3.44217
Sterimol/B4: 8.82368	Sterimol/L: 17.7455

Surface and Volume Properties
Accessible surface: 601.223	Positive charged surface: 395.021	Negative charged surface: 201.069	Volume: 315.625
Hydrophobic surface: 466.19	Hydrophilic surface: 135.033

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.