MMsINC Database Search


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MMsINC code: MMs01207786

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)-c1cc(C)c(NC(=O)C(C)C)cc1

InChI:

InChI=1/C20H22N2O4S/c1-5-27(24,25)15-7-9-18-17(11-15)22-20(26-18)14-6-8-16(13(4)10-14)21-19(23)12(2)3/h6-12H,5H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0386 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -5.94191	SlogP: 4.19132	Reactive groups: 0

Topological Properties
Globularity: 0.0235043	Sterimol/B1: 2.50886	Sterimol/B2: 2.74295	Sterimol/B3: 4.41526
Sterimol/B4: 6.73538	Sterimol/L: 21.0581

Surface and Volume Properties
Accessible surface: 661.709	Positive charged surface: 391.774	Negative charged surface: 269.935	Volume: 359.375
Hydrophobic surface: 479.489	Hydrophilic surface: 182.22

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.