MMsINC Database Search


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MMsINC code: MMs02798713

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(nc1)NC(=O)c1ccccc1

InChI:

InChI=1/C17H13N3O2S/c21-16(12-5-2-1-3-6-12)20-15-9-8-13(11-18-15)19-17(22)14-7-4-10-23-14/h1-11H,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0525 kcal/mol

Physical Properties
Molecular Weight: 323.376 g/mol	logS: -4.18465	SlogP: 3.6477	Reactive groups: 0

Topological Properties
Globularity: 0.00846288	Sterimol/B1: 2.41264	Sterimol/B2: 3.01033	Sterimol/B3: 3.65149
Sterimol/B4: 4.02664	Sterimol/L: 19.9415

Surface and Volume Properties
Accessible surface: 567.515	Positive charged surface: 291.041	Negative charged surface: 276.475	Volume: 293.375
Hydrophobic surface: 473.649	Hydrophilic surface: 93.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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.