MMsINC Database Search


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MMsINC code: MMs00574998

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(cc1)CCNC(OCC)=O

InChI:

InChI=1/C19H22N2O4S/c1-2-25-19(22)20-13-11-15-7-9-17(10-8-15)26(23,24)21-14-12-16-5-3-4-6-18(16)21/h3-10H,2,11-14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.442 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.9178	SlogP: 2.72654	Reactive groups: 0

Topological Properties
Globularity: 0.0408763	Sterimol/B1: 3.1134	Sterimol/B2: 4.58735	Sterimol/B3: 4.77508
Sterimol/B4: 5.00599	Sterimol/L: 20.5892

Surface and Volume Properties
Accessible surface: 644.867	Positive charged surface: 407.287	Negative charged surface: 237.579	Volume: 345.125
Hydrophobic surface: 502.375	Hydrophilic surface: 142.492

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.