MMsINC Database Search


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MMsINC code: MMs02066548

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S₂

SMILES:

s1c(ccc1S(=O)(=O)N1CCn2c(ccc2)C1c1ccc(cc1)C)CC

InChI:

InChI=1/C20H22N2O2S2/c1-3-17-10-11-19(25-17)26(23,24)22-14-13-21-12-4-5-18(21)20(22)16-8-6-15(2)7-9-16/h4-12,20H,3,13-14H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1164 kcal/mol

Physical Properties
Molecular Weight: 386.54 g/mol	logS: -4.42732	SlogP: 4.57619	Reactive groups: 0

Topological Properties
Globularity: 0.0957295	Sterimol/B1: 3.79363	Sterimol/B2: 4.03625	Sterimol/B3: 5.1362
Sterimol/B4: 7.50501	Sterimol/L: 16.5638

Surface and Volume Properties
Accessible surface: 609.648	Positive charged surface: 376.762	Negative charged surface: 232.885	Volume: 357.5
Hydrophobic surface: 527.345	Hydrophilic surface: 82.303

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.