MMsINC Database Search


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MMsINC code: MMs01649193

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)c2oc3c(c2)cccc3)ccc1C

InChI:

InChI=1/C18H18N2O4S/c1-12-8-9-14(11-17(12)25(22,23)20(2)3)19-18(21)16-10-13-6-4-5-7-15(13)24-16/h4-11H,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9338 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -5.02715	SlogP: 3.24382	Reactive groups: 0

Topological Properties
Globularity: 0.0243351	Sterimol/B1: 3.24281	Sterimol/B2: 3.27763	Sterimol/B3: 3.96395
Sterimol/B4: 6.67357	Sterimol/L: 17.8954

Surface and Volume Properties
Accessible surface: 582.336	Positive charged surface: 352.902	Negative charged surface: 223.771	Volume: 322.375
Hydrophobic surface: 478.667	Hydrophilic surface: 103.669

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.