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MMsINC code: MMs01948504

Type: Tautomer
Formula: C₁₉H₂₀N₂O₃S

SMILES:

s1cccc1CNC(=O)\C=C/1\NCCc2c\1cc1OCCCOc1c2

InChI:

InChI=1/C19H20N2O3S/c22-19(21-12-14-3-1-8-25-14)11-16-15-10-18-17(23-6-2-7-24-18)9-13(15)4-5-20-16/h1,3,8-11,20H,2,4-7,12H2,(H,21,22)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.356 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.07913	SlogP: 2.97877	Reactive groups: 0

Topological Properties
Globularity: 0.0452476	Sterimol/B1: 2.94244	Sterimol/B2: 3.82745	Sterimol/B3: 5.6789
Sterimol/B4: 6.75903	Sterimol/L: 15.9311

Surface and Volume Properties
Accessible surface: 597.66	Positive charged surface: 404.142	Negative charged surface: 193.518	Volume: 328.875
Hydrophobic surface: 505.173	Hydrophilic surface: 92.487

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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Parent related molecule:

MMs01948503
IBS-ZINC05451755