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MMsINC code: MMs00201473

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S=C(Nc1nc2CCCCc2cc1C(OCC)=O)Nc1ccccc1

InChI:

InChI=1/C19H21N3O2S/c1-2-24-18(23)15-12-13-8-6-7-11-16(13)21-17(15)22-19(25)20-14-9-4-3-5-10-14/h3-5,9-10,12H,2,6-8,11H2,1H3,(H2,20,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.359 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -5.31956	SlogP: 3.94594	Reactive groups: 0

Topological Properties
Globularity: 0.0376375	Sterimol/B1: 2.56695	Sterimol/B2: 3.03184	Sterimol/B3: 3.41465
Sterimol/B4: 11.2388	Sterimol/L: 16.2952

Surface and Volume Properties
Accessible surface: 623.506	Positive charged surface: 420.173	Negative charged surface: 203.334	Volume: 336.875
Hydrophobic surface: 493.428	Hydrophilic surface: 130.078

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.