MMsINC Database Search


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MMsINC code: MMs01191214

Type: Neutral
Formula: C₂₀H₁₆N₂O₄S

SMILES:

S(Oc1c(cccc1C)-c1oc2cccnc2n1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H16N2O4S/c1-13-8-10-15(11-9-13)27(23,24)26-18-14(2)5-3-6-16(18)20-22-19-17(25-20)7-4-12-21-19/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.183 kcal/mol

Physical Properties
Molecular Weight: 380.424 g/mol	logS: -7.88375	SlogP: 4.27434	Reactive groups: 0

Topological Properties
Globularity: 0.174873	Sterimol/B1: 2.41294	Sterimol/B2: 4.88917	Sterimol/B3: 5.07198
Sterimol/B4: 6.05808	Sterimol/L: 13.8142

Surface and Volume Properties
Accessible surface: 523.353	Positive charged surface: 300.633	Negative charged surface: 222.719	Volume: 328.25
Hydrophobic surface: 434.633	Hydrophilic surface: 88.72

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.