MMsINC Database Search


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MMsINC code: MMs00563828

Type: Neutral
Formula: C₂₀H₁₅N₃O₃S

SMILES:

S(=O)(=O)(NC1=CC(=CNC1=O)c1ccncc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H15N3O3S/c24-20-19(12-17(13-22-20)15-7-9-21-10-8-15)23-27(25,26)18-6-5-14-3-1-2-4-16(14)11-18/h1-13,23H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.252 kcal/mol

Physical Properties
Molecular Weight: 377.424 g/mol	logS: -4.78544	SlogP: 2.5679	Reactive groups: 0

Topological Properties
Globularity: 0.168552	Sterimol/B1: 3.34643	Sterimol/B2: 3.47268	Sterimol/B3: 5.25101
Sterimol/B4: 7.89345	Sterimol/L: 14.2504

Surface and Volume Properties
Accessible surface: 577.436	Positive charged surface: 318.127	Negative charged surface: 248.463	Volume: 329.75
Hydrophobic surface: 402.523	Hydrophilic surface: 174.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.