MMsINC Database Search


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MMsINC code: MMs00141427

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)c1ccc(NC(=O)C)cc1)c1nc2c(n1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6339 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.63043	SlogP: 3.8659	Reactive groups: 0

Topological Properties
Globularity: 0.00678731	Sterimol/B1: 2.5613	Sterimol/B2: 2.60583	Sterimol/B3: 3.55062
Sterimol/B4: 6.92639	Sterimol/L: 19.0072

Surface and Volume Properties
Accessible surface: 607.777	Positive charged surface: 361.015	Negative charged surface: 246.763	Volume: 317.875
Hydrophobic surface: 469.088	Hydrophilic surface: 138.689

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.