MMsINC Database Search


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MMsINC code: MMs02032469

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C19H20N2O3S/c1-2-13-5-7-16(8-6-13)20-25(23,24)17-10-14-4-3-9-21-18(22)12-15(11-17)19(14)21/h5-8,10-11,20H,2-4,9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6539 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.70147	SlogP: 2.88501	Reactive groups: 0

Topological Properties
Globularity: 0.147207	Sterimol/B1: 3.38155	Sterimol/B2: 3.48662	Sterimol/B3: 5.11568
Sterimol/B4: 7.42424	Sterimol/L: 15.2667

Surface and Volume Properties
Accessible surface: 581.523	Positive charged surface: 376.183	Negative charged surface: 205.34	Volume: 326.625
Hydrophobic surface: 428.802	Hydrophilic surface: 152.721

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.