MMsINC Database Search


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MMsINC code: MMs03229359

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCCc1c2c(n(C)c1C)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C19H22N2O3S/c1-14-17(18-6-4-5-7-19(18)21(14)2)12-13-20-25(22,23)16-10-8-15(24-3)9-11-16/h4-11,20H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8795 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -3.59991	SlogP: 3.37549	Reactive groups: 0

Topological Properties
Globularity: 0.152797	Sterimol/B1: 2.92585	Sterimol/B2: 3.34325	Sterimol/B3: 5.36482
Sterimol/B4: 8.12408	Sterimol/L: 14.9117

Surface and Volume Properties
Accessible surface: 624.158	Positive charged surface: 389.407	Negative charged surface: 229.756	Volume: 342.375
Hydrophobic surface: 525.975	Hydrophilic surface: 98.183

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.