MMsINC Database Search


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MMsINC code: MMs01721635

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCn2c(ccc2)C1C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H18N2O2S/c1-14-18-7-4-10-19(18)11-12-20(14)23(21,22)17-9-8-15-5-2-3-6-16(15)13-17/h2-10,13-14H,11-12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9107 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -3.91042	SlogP: 3.7687	Reactive groups: 0

Topological Properties
Globularity: 0.245367	Sterimol/B1: 2.60138	Sterimol/B2: 4.98066	Sterimol/B3: 5.67248
Sterimol/B4: 6.36777	Sterimol/L: 13.4525

Surface and Volume Properties
Accessible surface: 532.309	Positive charged surface: 292.416	Negative charged surface: 230.371	Volume: 305.75
Hydrophobic surface: 439.458	Hydrophilic surface: 92.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.