MMsINC Database Search


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MMsINC code: MMs00974941

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccc(cc1)C)c1cc2CCN(c2cc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7483 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -3.81348	SlogP: 2.42496	Reactive groups: 0

Topological Properties
Globularity: 0.0822113	Sterimol/B1: 2.32971	Sterimol/B2: 3.78016	Sterimol/B3: 4.16628
Sterimol/B4: 9.45686	Sterimol/L: 17.2692

Surface and Volume Properties
Accessible surface: 629.436	Positive charged surface: 374.018	Negative charged surface: 255.417	Volume: 338.875
Hydrophobic surface: 510.201	Hydrophilic surface: 119.235

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.