MMsINC Database Search


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MMsINC code: MMs02522538

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S₂

SMILES:

S(C(C(=O)N1CCN(S(=O)(=O)C)CC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22N2O3S2/c1-26(23,24)21-14-12-20(13-15-21)19(22)18(16-8-4-2-5-9-16)25-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.582 kcal/mol

Physical Properties
Molecular Weight: 390.528 g/mol	logS: -4.27364	SlogP: 2.7193	Reactive groups: 0

Topological Properties
Globularity: 0.165338	Sterimol/B1: 3.15752	Sterimol/B2: 4.88933	Sterimol/B3: 5.05097
Sterimol/B4: 8.51022	Sterimol/L: 14.2777

Surface and Volume Properties
Accessible surface: 607.656	Positive charged surface: 338.472	Negative charged surface: 269.184	Volume: 355.75
Hydrophobic surface: 505.855	Hydrophilic surface: 101.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.