MMsINC Database Search


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MMsINC code: MMs01673143

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(Cc1ccccc1C(=O)NCCOC)c1oc2c(n1)cccc2

InChI:

InChI=1/C18H18N2O3S/c1-22-11-10-19-17(21)14-7-3-2-6-13(14)12-24-18-20-15-8-4-5-9-16(15)23-18/h2-9H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5546 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -5.6947	SlogP: 3.7627	Reactive groups: 0

Topological Properties
Globularity: 0.0474717	Sterimol/B1: 2.56368	Sterimol/B2: 3.23608	Sterimol/B3: 4.4481
Sterimol/B4: 9.70658	Sterimol/L: 17.5145

Surface and Volume Properties
Accessible surface: 619.97	Positive charged surface: 405.701	Negative charged surface: 214.269	Volume: 320.875
Hydrophobic surface: 511.97	Hydrophilic surface: 108

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.