MMsINC Database Search


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MMsINC code: MMs01016733

Type: Neutral
Formula: C₁₈H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1ccc(cc1)C(OC)=O)C

InChI:

InChI=1/C18H18N2O5S/c1-25-18(22)12-3-6-15(7-4-12)19-17(21)14-5-8-16-13(11-14)9-10-20(16)26(2,23)24/h3-8,11H,9-10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5572 kcal/mol

Physical Properties
Molecular Weight: 374.417 g/mol	logS: -3.83403	SlogP: 2.04757	Reactive groups: 0

Topological Properties
Globularity: 0.0240266	Sterimol/B1: 2.76053	Sterimol/B2: 3.4349	Sterimol/B3: 3.83094
Sterimol/B4: 4.71105	Sterimol/L: 20.3088

Surface and Volume Properties
Accessible surface: 617.484	Positive charged surface: 376.684	Negative charged surface: 240.8	Volume: 331.25
Hydrophobic surface: 478.391	Hydrophilic surface: 139.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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.