MMsINC Database Search


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MMsINC code: MMs03854014

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(C)c1nc2cc(OCC)c(OCC)cc2n1C(=O)c1ccccc1

InChI:

InChI=1/C19H20N2O3S/c1-4-23-16-11-14-15(12-17(16)24-5-2)21(19(20-14)25-3)18(22)13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3375 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -6.23212	SlogP: 4.2441	Reactive groups: 0

Topological Properties
Globularity: 0.110072	Sterimol/B1: 3.74006	Sterimol/B2: 5.07427	Sterimol/B3: 6.26497
Sterimol/B4: 7.81249	Sterimol/L: 15.4555

Surface and Volume Properties
Accessible surface: 646.901	Positive charged surface: 392.996	Negative charged surface: 253.905	Volume: 336.875
Hydrophobic surface: 506.098	Hydrophilic surface: 140.803

Pharmacophoric Properties
Hydrogen bond donors: 0	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.