MMsINC Database Search


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MMsINC code: MMs01003163

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C19H22N2O3S/c1-2-19(22)21-13-11-16-14-17(8-9-18(16)21)25(23,24)20-12-10-15-6-4-3-5-7-15/h3-9,14,20H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6972 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -3.54133	SlogP: 2.50664	Reactive groups: 0

Topological Properties
Globularity: 0.0896301	Sterimol/B1: 2.4927	Sterimol/B2: 4.34824	Sterimol/B3: 5.85946
Sterimol/B4: 7.30115	Sterimol/L: 17.4546

Surface and Volume Properties
Accessible surface: 630.788	Positive charged surface: 382.755	Negative charged surface: 248.033	Volume: 339.25
Hydrophobic surface: 500.292	Hydrophilic surface: 130.496

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.