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MMsINC code: MMs01493328

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NC(C(C)C)C)=O

InChI:

InChI=1/C21H22N2O3S/c1-13(2)14(3)22-20(24)12-26-21(25)16-11-18(19-9-6-10-27-19)23-17-8-5-4-7-15(16)17/h4-11,13-14H,12H2,1-3H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2645 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.60341	SlogP: 4.2808	Reactive groups: 0

Topological Properties
Globularity: 0.0181456	Sterimol/B1: 2.36274	Sterimol/B2: 4.2104	Sterimol/B3: 6.51147
Sterimol/B4: 7.45102	Sterimol/L: 17.9739

Surface and Volume Properties
Accessible surface: 662.371	Positive charged surface: 373.028	Negative charged surface: 284.755	Volume: 365.375
Hydrophobic surface: 518.098	Hydrophilic surface: 144.273

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.