MMsINC Database Search


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MMsINC code: MMs00444980

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCC(CC2)Cc2ccccc2)cc1C(=O)NC

InChI:

InChI=1/C18H22N2O3S2/c1-19-18(21)17-12-16(13-24-17)25(22,23)20-9-7-15(8-10-20)11-14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0245 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -4.02277	SlogP: 2.75107	Reactive groups: 0

Topological Properties
Globularity: 0.0676331	Sterimol/B1: 2.88847	Sterimol/B2: 3.28619	Sterimol/B3: 4.8147
Sterimol/B4: 7.62039	Sterimol/L: 17.7085

Surface and Volume Properties
Accessible surface: 617.924	Positive charged surface: 374.956	Negative charged surface: 242.968	Volume: 344.625
Hydrophobic surface: 508.179	Hydrophilic surface: 109.745

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.