MMsINC Database Search


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MMsINC code: MMs02106198

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(=O)(=O)(Cc1c(n(nc1C)-c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C18H18N2O2S/c1-14-18(13-23(21,22)17-11-7-4-8-12-17)15(2)20(19-14)16-9-5-3-6-10-16/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.811 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.07416	SlogP: 3.72944	Reactive groups: 0

Topological Properties
Globularity: 0.0335834	Sterimol/B1: 2.14032	Sterimol/B2: 2.93247	Sterimol/B3: 3.47319
Sterimol/B4: 7.72498	Sterimol/L: 17.5228

Surface and Volume Properties
Accessible surface: 562.47	Positive charged surface: 294.66	Negative charged surface: 267.81	Volume: 310
Hydrophobic surface: 502.362	Hydrophilic surface: 60.108

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.