MMsINC Database Search


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MMsINC code: MMs01149004

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S₂

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CN(S(=O)(=O)C)CCOC

InChI:

InChI=1/C18H24N2O4S2/c1-24-11-10-20(26(2,22)23)15-18(21)19(14-17-9-6-12-25-17)13-16-7-4-3-5-8-16/h3-9,12H,10-11,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1982 kcal/mol

Physical Properties
Molecular Weight: 396.532 g/mol	logS: -3.02627	SlogP: 2.7177	Reactive groups: 0

Topological Properties
Globularity: 0.101907	Sterimol/B1: 3.27089	Sterimol/B2: 4.01899	Sterimol/B3: 5.17964
Sterimol/B4: 7.50668	Sterimol/L: 15.5497

Surface and Volume Properties
Accessible surface: 628.52	Positive charged surface: 379.607	Negative charged surface: 248.913	Volume: 366.5
Hydrophobic surface: 541.971	Hydrophilic surface: 86.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.