MMsINC Database Search


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MMsINC code: MMs00279226

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)NCCOC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7463 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -3.76348	SlogP: 2.9628	Reactive groups: 0

Topological Properties
Globularity: 0.0377437	Sterimol/B1: 2.70251	Sterimol/B2: 3.82568	Sterimol/B3: 5.62727
Sterimol/B4: 7.42327	Sterimol/L: 17.3079

Surface and Volume Properties
Accessible surface: 607.413	Positive charged surface: 369.247	Negative charged surface: 232.928	Volume: 321
Hydrophobic surface: 519.971	Hydrophilic surface: 87.442

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.