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MMsINC code: MMs01029728

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S

SMILES:

S1CC(=O)N(c2cccnc12)CCCC(=O)NCCCc1ccccc1

InChI:

InChI=1/C20H23N3O2S/c24-18(21-12-4-9-16-7-2-1-3-8-16)11-6-14-23-17-10-5-13-22-20(17)26-15-19(23)25/h1-3,5,7-8,10,13H,4,6,9,11-12,14-15H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4183 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -3.99174	SlogP: 3.04947	Reactive groups: 0

Topological Properties
Globularity: 0.0262125	Sterimol/B1: 2.49082	Sterimol/B2: 4.10884	Sterimol/B3: 4.91165
Sterimol/B4: 5.1084	Sterimol/L: 21.0438

Surface and Volume Properties
Accessible surface: 661.737	Positive charged surface: 426.781	Negative charged surface: 234.956	Volume: 357.875
Hydrophobic surface: 514.786	Hydrophilic surface: 146.951

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.