MMsINC Database Search


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MMsINC code: MMs00242912

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S=C(Nc1ccc(cc1)C(OC)=O)NCC1OCCc2c1cccc2

InChI:

InChI=1/C19H20N2O3S/c1-23-18(22)14-6-8-15(9-7-14)21-19(25)20-12-17-16-5-3-2-4-13(16)10-11-24-17/h2-9,17H,10-12H2,1H3,(H2,20,21,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.235 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -5.12097	SlogP: 3.16907	Reactive groups: 0

Topological Properties
Globularity: 0.0196811	Sterimol/B1: 2.48891	Sterimol/B2: 3.8618	Sterimol/B3: 4.88571
Sterimol/B4: 5.16711	Sterimol/L: 20.1608

Surface and Volume Properties
Accessible surface: 628.1	Positive charged surface: 411.089	Negative charged surface: 217.011	Volume: 336.5
Hydrophobic surface: 494.396	Hydrophilic surface: 133.704

Pharmacophoric Properties
Hydrogen bond donors: 2	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.