MMsINC Database Search


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MMsINC code: MMs02705993

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S

SMILES:

S=C(Nc1ncccc1)NC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C18H15N3O2S/c1-23-15-11-13-7-3-2-6-12(13)10-14(15)17(22)21-18(24)20-16-8-4-5-9-19-16/h2-11H,1H3,(H2,19,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.857 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -5.79974	SlogP: 3.3702	Reactive groups: 0

Topological Properties
Globularity: 0.00233677	Sterimol/B1: 2.39016	Sterimol/B2: 2.46995	Sterimol/B3: 2.48136
Sterimol/B4: 9.13201	Sterimol/L: 18.075

Surface and Volume Properties
Accessible surface: 584.133	Positive charged surface: 359.078	Negative charged surface: 213.69	Volume: 309.5
Hydrophobic surface: 464.836	Hydrophilic surface: 119.297

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.