MMsINC Database Search


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MMsINC code: MMs02694065

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S

SMILES:

S=C(Nc1ncccc1)NC(=O)COc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H15N3O2S/c22-17(21-18(24)20-16-10-3-4-11-19-16)12-23-15-9-5-7-13-6-1-2-8-14(13)15/h1-11H,12H2,(H2,19,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.247 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -5.82618	SlogP: 3.1268	Reactive groups: 0

Topological Properties
Globularity: 0.00181127	Sterimol/B1: 2.31396	Sterimol/B2: 2.49828	Sterimol/B3: 3.09697
Sterimol/B4: 6.96971	Sterimol/L: 19.1789

Surface and Volume Properties
Accessible surface: 590.026	Positive charged surface: 333.592	Negative charged surface: 245.362	Volume: 310.375
Hydrophobic surface: 459.925	Hydrophilic surface: 130.101

Pharmacophoric Properties
Hydrogen bond donors: 2	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.