MMsINC Database Search


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MMsINC code: MMs01647511

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S(=O)(=O)(C)c1ccc(NC(=O)c2c(noc2C)-c2ccccc2)cc1

InChI:

InChI=1/C18H16N2O4S/c1-12-16(17(20-24-12)13-6-4-3-5-7-13)18(21)19-14-8-10-15(11-9-14)25(2,22)23/h3-11H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.675 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -4.85048	SlogP: 3.30582	Reactive groups: 0

Topological Properties
Globularity: 0.0531204	Sterimol/B1: 2.36986	Sterimol/B2: 3.20556	Sterimol/B3: 4.07529
Sterimol/B4: 9.92129	Sterimol/L: 16.6469

Surface and Volume Properties
Accessible surface: 590.603	Positive charged surface: 275.395	Negative charged surface: 315.208	Volume: 318.375
Hydrophobic surface: 461.678	Hydrophilic surface: 128.925

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.