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MMsINC code: MMs00714361

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

s1c2CC(CCc2c(C(OCCC)=O)c1NC(=O)c1cccnc1)C

InChI:

InChI=1/C19H22N2O3S/c1-3-9-24-19(23)16-14-7-6-12(2)10-15(14)25-18(16)21-17(22)13-5-4-8-20-11-13/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4854 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.57648	SlogP: 4.08694	Reactive groups: 0

Topological Properties
Globularity: 0.0414033	Sterimol/B1: 2.12936	Sterimol/B2: 2.61108	Sterimol/B3: 4.15253
Sterimol/B4: 11.4106	Sterimol/L: 17.3213

Surface and Volume Properties
Accessible surface: 633.865	Positive charged surface: 436.045	Negative charged surface: 197.82	Volume: 340.625
Hydrophobic surface: 512.989	Hydrophilic surface: 120.876

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.