MMsINC Database Search


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MMsINC code: MMs00216116

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(C1(CC1)C(=O)N1CCN(CC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22N2O3S/c23-19(20(11-12-20)26(24,25)18-9-5-2-6-10-18)22-15-13-21(14-16-22)17-7-3-1-4-8-17/h1-10H,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.863 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.01512	SlogP: 2.3417	Reactive groups: 0

Topological Properties
Globularity: 0.140846	Sterimol/B1: 3.32063	Sterimol/B2: 5.05955	Sterimol/B3: 5.15061
Sterimol/B4: 6.30601	Sterimol/L: 15.0812

Surface and Volume Properties
Accessible surface: 581.884	Positive charged surface: 333.794	Negative charged surface: 248.09	Volume: 349.5
Hydrophobic surface: 480.716	Hydrophilic surface: 101.168

Pharmacophoric Properties
Hydrogen bond donors: 0	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.