MMsINC Database Search


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MMsINC code: MMs01016864

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCc2cc(ccc12)C(=O)Nc1ccccc1CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3676 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.32976	SlogP: 3.21344	Reactive groups: 0

Topological Properties
Globularity: 0.0311055	Sterimol/B1: 2.75581	Sterimol/B2: 3.17782	Sterimol/B3: 3.45718
Sterimol/B4: 7.53779	Sterimol/L: 16.5984

Surface and Volume Properties
Accessible surface: 592.428	Positive charged surface: 350.506	Negative charged surface: 241.921	Volume: 334.5
Hydrophobic surface: 483.481	Hydrophilic surface: 108.947

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.