MMsINC Database Search


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MMsINC code: MMs02695416

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S

SMILES:

S=C(Nc1ncccc1)NC(=O)COc1cc2c(cc1)cccc2

InChI:

InChI=1/C18H15N3O2S/c22-17(21-18(24)20-16-7-3-4-10-19-16)12-23-15-9-8-13-5-1-2-6-14(13)11-15/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)=134.569 kcal/mol

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

Topological Properties
Globularity: 0.00157806	Sterimol/B1: 2.26485	Sterimol/B2: 2.53359	Sterimol/B3: 4.01915
Sterimol/B4: 4.33026	Sterimol/L: 20.7525

Surface and Volume Properties
Accessible surface: 595.867	Positive charged surface: 337.879	Negative charged surface: 246.917	Volume: 311
Hydrophobic surface: 456.596	Hydrophilic surface: 139.271

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.