MMsINC Database Search


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MMsINC code: MMs01366306

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

s1c2c(nc1CCCC(=O)Nc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C18H18N2O2S/c1-22-14-11-9-13(10-12-14)19-17(21)7-4-8-18-20-15-5-2-3-6-16(15)23-18/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2021 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.06734	SlogP: 4.26627	Reactive groups: 0

Topological Properties
Globularity: 0.0364665	Sterimol/B1: 2.42278	Sterimol/B2: 3.64952	Sterimol/B3: 4.3574
Sterimol/B4: 5.41982	Sterimol/L: 20.3583

Surface and Volume Properties
Accessible surface: 605.85	Positive charged surface: 387.99	Negative charged surface: 217.86	Volume: 311.625
Hydrophobic surface: 533.905	Hydrophilic surface: 71.945

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.