MMsINC Database Search


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MMsINC code: MMs00223443

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(CC(=O)NC1CCCC1)c1nc2c(cc1C)cc1OCCOc1c2

InChI:

InChI=1/C19H22N2O3S/c1-12-8-13-9-16-17(24-7-6-23-16)10-15(13)21-19(12)25-11-18(22)20-14-4-2-3-5-14/h8-10,14H,2-7,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8904 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.84464	SlogP: 3.46532	Reactive groups: 0

Topological Properties
Globularity: 0.0243839	Sterimol/B1: 2.07103	Sterimol/B2: 3.38071	Sterimol/B3: 3.44583
Sterimol/B4: 10.0711	Sterimol/L: 18.7566

Surface and Volume Properties
Accessible surface: 631.526	Positive charged surface: 448.128	Negative charged surface: 177.807	Volume: 336.625
Hydrophobic surface: 529.148	Hydrophilic surface: 102.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.