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MMsINC code: MMs01019426

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S

SMILES:

s1cccc1CNC(=O)c1n(c-2c(c1)C(=O)Nc1c-2cccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8087 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -4.3154	SlogP: 3.8749	Reactive groups: 0

Topological Properties
Globularity: 0.0246078	Sterimol/B1: 3.21392	Sterimol/B2: 4.02558	Sterimol/B3: 4.52026
Sterimol/B4: 5.96812	Sterimol/L: 15.8435

Surface and Volume Properties
Accessible surface: 559.971	Positive charged surface: 289.679	Negative charged surface: 270.293	Volume: 304.5
Hydrophobic surface: 428.777	Hydrophilic surface: 131.194

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