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MMsINC code: MMs01742272

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S=C(Nc1ccccc1)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C18H17N3O2S/c22-17(23)16(21-18(24)20-13-6-2-1-3-7-13)10-12-11-19-15-9-5-4-8-14(12)15/h1-9,11,16,19H,10H2,(H,22,23)(H2,20,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9056 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -4.75994	SlogP: 3.15017	Reactive groups: 0

Topological Properties
Globularity: 0.15326	Sterimol/B1: 3.26286	Sterimol/B2: 3.33717	Sterimol/B3: 5.15976
Sterimol/B4: 7.86319	Sterimol/L: 14.9646

Surface and Volume Properties
Accessible surface: 583.548	Positive charged surface: 319.783	Negative charged surface: 260.367	Volume: 317.125
Hydrophobic surface: 390.264	Hydrophilic surface: 193.284

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01742273
IBS-ZINC00504288