MMsINC Database Search


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MMsINC code: MMs00444710

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N(CCc2ccccc2)C)cc1C(=O)NC(C)(C)C

InChI:

InChI=1/C18H24N2O3S2/c1-18(2,3)19-17(21)16-12-15(13-24-16)25(22,23)20(4)11-10-14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9573 kcal/mol

Physical Properties
Molecular Weight: 380.533 g/mol	logS: -4.06224	SlogP: 3.13957	Reactive groups: 0

Topological Properties
Globularity: 0.0866225	Sterimol/B1: 3.05285	Sterimol/B2: 4.86353	Sterimol/B3: 6.09851
Sterimol/B4: 6.70888	Sterimol/L: 14.8434

Surface and Volume Properties
Accessible surface: 626.883	Positive charged surface: 351.09	Negative charged surface: 275.793	Volume: 356.75
Hydrophobic surface: 492.955	Hydrophilic surface: 133.928

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.