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MMsINC code: MMs01586534

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)N)C1=Nc2c(cccc2)C(=O)N1c1c(cccc1C)C

InChI:

InChI=1/C18H17N3O2S/c1-11-6-5-7-12(2)16(11)21-17(23)13-8-3-4-9-14(13)20-18(21)24-10-15(19)22/h3-9H,10H2,1-2H3,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.683 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.55666	SlogP: 3.16984	Reactive groups: 0

Topological Properties
Globularity: 0.248904	Sterimol/B1: 2.24344	Sterimol/B2: 4.33773	Sterimol/B3: 7.2615
Sterimol/B4: 8.75811	Sterimol/L: 14.2227

Surface and Volume Properties
Accessible surface: 567.307	Positive charged surface: 330.143	Negative charged surface: 237.164	Volume: 316.75
Hydrophobic surface: 418.497	Hydrophilic surface: 148.81

Pharmacophoric Properties
Hydrogen bond donors: 1	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.