MMsINC Database Search


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MMsINC code: MMs00850398

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N(CC)c1cc(ccc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C18H18N2O2S/c1-3-20(16-10-4-7-14(2)13-16)23(21,22)17-11-5-8-15-9-6-12-19-18(15)17/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4138 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.51197	SlogP: 3.75842	Reactive groups: 0

Topological Properties
Globularity: 0.319656	Sterimol/B1: 2.55207	Sterimol/B2: 4.36693	Sterimol/B3: 5.01575
Sterimol/B4: 8.24194	Sterimol/L: 12.3863

Surface and Volume Properties
Accessible surface: 524.113	Positive charged surface: 304.543	Negative charged surface: 213.228	Volume: 305.625
Hydrophobic surface: 457.52	Hydrophilic surface: 66.593

Pharmacophoric Properties
Hydrogen bond donors: 0	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.